#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_FA0.25Cs0.75PbI3_nopreforientation

_pd_phase_name                   
'FA0.25Cs0.75PbI3 NC no preferential orientation'
_cell_length_a                   8.8067(6)
_cell_length_b                   8.8067(6)
_cell_length_c                   6.2876(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     487.66(4)
_space_group_crystal_system      tetragonal
_space_group_IT_number           127
_space_group_name_H-M_alt        'P 4/m b m'
_space_group_name_Hall           '-P 4 2ab'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 -x,-y,z
4 y,-x,z
5 1/2-x,1/2+y,z
6 1/2-y,1/2-x,z
7 1/2+x,1/2-y,z
8 1/2+y,1/2+x,z
9 -x,-y,-z
10 y,-x,-z
11 x,y,-z
12 -y,x,-z
13 1/2+x,1/2-y,-z
14 1/2+y,1/2+x,-z
15 1/2-x,1/2+y,-z
16 1/2-y,1/2-x,-z

_diffrn_ambient_temperature      300
_diffrn_ambient_pressure         101.325
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.976


_pd_calc_method                  'Rietveld Refinement'
_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_refine_ls_number_parameters     8
_refine_ls_goodness_of_fit_all   0.868
_refine_ls_wR_factor_obs         0.20151
_refine_ls_matrix_type           full

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
I1 I 0.00000 0.00000 0.50000 1.000 Uiso 0.0711(13) 2
I2 I -0.20332(11) 0.29668 0.00000 1.000 Uiso 0.1052(8) 4
Pb1 Pb 0.00000 0.00000 0.00000 1.000 Uiso 0.0821(5) 2
Cs1 Cs -0.50000 0.00000 0.50000 0.750 Uiso 0.219 2
FA1 Mn -0.50000 0.00000 0.50000 0.250 Uiso 0.219 2

loop_
_atom_type_symbol
_atom_type_number_in_cell
Cs 1.5
I 6
Mn 0.5
Pb 2





