#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _pd_phase_name '2MP at window' _cell_length_a 21.21562 _cell_length_b 21.21562 _cell_length_c 21.21562 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol Ch1 1.0 0.427287 0.583747 0.770544 Biso 1.000000 Ch Ch2 1.0 0.372422 0.565412 0.727509 Biso 1.000000 Ch Ch3 1.0 0.331556 0.617826 0.699605 Biso 1.000000 Ch Ch4 1.0 0.314823 0.607221 0.630270 Biso 1.000000 Ch Ch5 1.0 0.320338 0.664584 0.586905 Biso 1.000000 Ch Ch6 1.0 0.379162 0.506681 0.686125 Biso 1.000000 Ch cc1 1.0 0.500106 0.500106 0.500106 Biso 1.000000 Cc Si1 1.0 0.875636 0.395051 0.499649 Biso 1.000000 Si Si2 1.0 0.124364 0.604949 0.499649 Biso 1.000000 Si Si3 1.0 0.124364 0.395051 0.500351 Biso 1.000000 Si Si4 1.0 0.499649 0.875636 0.395051 Biso 1.000000 Si Si5 1.0 0.499649 0.124364 0.604949 Biso 1.000000 Si Si6 1.0 0.500351 0.124364 0.395051 Biso 1.000000 Si Si7 1.0 0.395051 0.499649 0.875636 Biso 1.000000 Si Si8 1.0 0.604949 0.499649 0.124364 Biso 1.000000 Si Si9 1.0 0.395051 0.500351 0.124364 Biso 1.000000 Si Si10 1.0 0.604949 0.500351 0.875636 Biso 1.000000 Si Si11 1.0 0.687878 0.582809 0.793178 Biso 1.000000 Si Si12 1.0 0.312122 0.417191 0.793178 Biso 1.000000 Si Si13 1.0 0.687878 0.417191 0.206822 Biso 1.000000 Si Si14 1.0 0.312122 0.582809 0.206822 Biso 1.000000 Si Si15 1.0 0.582809 0.206822 0.312122 Biso 1.000000 Si Si16 1.0 0.417191 0.206822 0.687878 Biso 1.000000 Si Si17 1.0 0.417191 0.793178 0.312122 Biso 1.000000 Si Si18 1.0 0.582809 0.793178 0.687878 Biso 1.000000 Si Si19 1.0 0.206822 0.687878 0.417191 Biso 1.000000 Si Si20 1.0 0.206822 0.312122 0.582809 Biso 1.000000 Si Si21 1.0 0.793178 0.687878 0.582809 Biso 1.000000 Si Si22 1.0 0.793178 0.312122 0.417191 Biso 1.000000 Si Si23 1.0 0.582809 0.312122 0.206822 Biso 1.000000 Si Si24 1.0 0.417191 0.687878 0.206822 Biso 1.000000 Si Si25 1.0 0.793178 0.417191 0.312122 Biso 1.000000 Si Si26 1.0 0.206822 0.417191 0.687878 Biso 1.000000 Si Si27 1.0 0.312122 0.793178 0.417191 Biso 1.000000 Si Si28 1.0 0.687878 0.793178 0.582809 Biso 1.000000 Si Si29 1.0 0.687878 0.206822 0.417191 Biso 1.000000 Si Si30 1.0 0.395051 0.875636 0.499649 Biso 1.000000 Si Si31 1.0 0.604949 0.875636 0.500351 Biso 1.000000 Si Si32 1.0 0.395051 0.124364 0.500351 Biso 1.000000 Si Si33 1.0 0.124364 0.500351 0.395051 Biso 1.000000 Si Si34 1.0 0.875636 0.500351 0.604949 Biso 1.000000 Si Si35 1.0 0.875636 0.499649 0.395051 Biso 1.000000 Si Si36 1.0 0.124364 0.499649 0.604949 Biso 1.000000 Si Si37 1.0 0.500351 0.604949 0.875636 Biso 1.000000 Si Si38 1.0 0.499649 0.604949 0.124364 Biso 1.000000 Si Si39 1.0 0.499649 0.395051 0.875636 Biso 1.000000 Si Si40 1.0 0.875636 0.604949 0.500351 Biso 1.000000 Si Si41 1.0 0.500351 0.875636 0.604949 Biso 1.000000 Si Si42 1.0 0.417191 0.312122 0.793178 Biso 1.000000 Si Si43 1.0 0.582809 0.687878 0.793178 Biso 1.000000 Si Si44 1.0 0.793178 0.582809 0.687878 Biso 1.000000 Si Si45 1.0 0.206822 0.582809 0.312122 Biso 1.000000 Si Si46 1.0 0.312122 0.206822 0.582809 Biso 1.000000 Si Si47 1.0 0.604949 0.124364 0.499649 Biso 1.000000 Si Si48 1.0 0.500351 0.395051 0.124364 Biso 1.000000 Si O1 1.0 0.353587 0.814964 0.477863 Biso 1.000000 O O2 1.0 0.646413 0.185036 0.477863 Biso 1.000000 O O3 1.0 0.646413 0.814964 0.522137 Biso 1.000000 O O4 1.0 0.353587 0.185036 0.522137 Biso 1.000000 O O5 1.0 0.477863 0.353587 0.814964 Biso 1.000000 O O6 1.0 0.477863 0.646413 0.185036 Biso 1.000000 O O7 1.0 0.522137 0.646413 0.814964 Biso 1.000000 O O8 1.0 0.522137 0.353587 0.185036 Biso 1.000000 O O9 1.0 0.814964 0.477863 0.353587 Biso 1.000000 O O10 1.0 0.185036 0.477863 0.646413 Biso 1.000000 O O11 1.0 0.814964 0.522137 0.646413 Biso 1.000000 O O12 1.0 0.185036 0.522137 0.353587 Biso 1.000000 O O13 1.0 0.353587 0.477863 0.814964 Biso 1.000000 O O14 1.0 0.646413 0.522137 0.814964 Biso 1.000000 O O15 1.0 0.646413 0.477863 0.185036 Biso 1.000000 O O16 1.0 0.353587 0.522137 0.185036 Biso 1.000000 O O17 1.0 0.814964 0.353587 0.477863 Biso 1.000000 O O18 1.0 0.814964 0.646413 0.522137 Biso 1.000000 O O19 1.0 0.185036 0.646413 0.477863 Biso 1.000000 O O20 1.0 0.185036 0.353587 0.522137 Biso 1.000000 O O21 1.0 0.477863 0.814964 0.353587 Biso 1.000000 O O22 1.0 0.522137 0.814964 0.646413 Biso 1.000000 O O23 1.0 0.477863 0.185036 0.646413 Biso 1.000000 O O24 1.0 0.522137 0.185036 0.353587 Biso 1.000000 O O25 1.0 0.643953 0.643953 0.773150 Biso 1.000000 O O26 1.0 0.356047 0.356047 0.773150 Biso 1.000000 O O27 1.0 0.643953 0.356047 0.226850 Biso 1.000000 O O28 1.0 0.356047 0.643953 0.226850 Biso 1.000000 O O29 1.0 0.643953 0.226850 0.356047 Biso 1.000000 O O30 1.0 0.356047 0.226850 0.643953 Biso 1.000000 O O31 1.0 0.356047 0.773150 0.356047 Biso 1.000000 O O32 1.0 0.643953 0.773150 0.643953 Biso 1.000000 O O33 1.0 0.226850 0.643953 0.356047 Biso 1.000000 O O34 1.0 0.226850 0.356047 0.643953 Biso 1.000000 O O35 1.0 0.773150 0.643953 0.643953 Biso 1.000000 O O36 1.0 0.773150 0.356047 0.356047 Biso 1.000000 O O37 1.0 0.558096 0.558096 0.900000 Biso 1.000000 O O38 1.0 0.441904 0.441904 0.900000 Biso 1.000000 O O39 1.0 0.441904 0.558096 0.100000 Biso 1.000000 O O40 1.0 0.558096 0.441904 0.100000 Biso 1.000000 O O41 1.0 0.900000 0.558096 0.558096 Biso 1.000000 O O42 1.0 0.900000 0.441904 0.441904 Biso 1.000000 O O43 1.0 0.100000 0.441904 0.558096 Biso 1.000000 O O44 1.0 0.100000 0.558096 0.441904 Biso 1.000000 O O45 1.0 0.558096 0.900000 0.558096 Biso 1.000000 O O46 1.0 0.441904 0.900000 0.441904 Biso 1.000000 O O47 1.0 0.558096 0.100000 0.441904 Biso 1.000000 O O48 1.0 0.441904 0.100000 0.558096 Biso 1.000000 O O49 1.0 0.562782 0.562782 0.140645 Biso 1.000000 O O50 1.0 0.437218 0.437218 0.140645 Biso 1.000000 O O51 1.0 0.437218 0.562782 0.859355 Biso 1.000000 O O52 1.0 0.562782 0.437218 0.859355 Biso 1.000000 O O53 1.0 0.140645 0.562782 0.562782 Biso 1.000000 O O54 1.0 0.140645 0.437218 0.437218 Biso 1.000000 O O55 1.0 0.859355 0.437218 0.562782 Biso 1.000000 O O56 1.0 0.859355 0.562782 0.437218 Biso 1.000000 O O57 1.0 0.562782 0.140645 0.562782 Biso 1.000000 O O58 1.0 0.437218 0.140645 0.437218 Biso 1.000000 O O59 1.0 0.562782 0.859355 0.437218 Biso 1.000000 O O60 1.0 0.437218 0.859355 0.562782 Biso 1.000000 O O61 1.0 0.269955 0.269955 0.566529 Biso 1.000000 O O62 1.0 0.730045 0.730045 0.566529 Biso 1.000000 O O63 1.0 0.269955 0.730045 0.433471 Biso 1.000000 O O64 1.0 0.730045 0.269955 0.433471 Biso 1.000000 O O65 1.0 0.269955 0.433471 0.730045 Biso 1.000000 O O66 1.0 0.730045 0.433471 0.269955 Biso 1.000000 O O67 1.0 0.730045 0.566529 0.730045 Biso 1.000000 O O68 1.0 0.269955 0.566529 0.269955 Biso 1.000000 O O69 1.0 0.433471 0.269955 0.730045 Biso 1.000000 O O70 1.0 0.433471 0.730045 0.269955 Biso 1.000000 O O71 1.0 0.566529 0.269955 0.269955 Biso 1.000000 O O72 1.0 0.566529 0.730045 0.730045 Biso 1.000000 O Na1 1.0 0.335430 0.335430 0.664570 Biso 1.000000 Na Na2 1.0 0.664570 0.664570 0.664570 Biso 1.000000 Na Na3 1.0 0.335430 0.664570 0.335430 Biso 1.000000 Na Na4 1.0 0.664570 0.335430 0.335430 Biso 1.000000 Na