data_GeFSIX-3-Ni
_audit_creation_date              2020-06-20
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P4/MMM'
_symmetry_Int_Tables_number       123
_symmetry_cell_setting            tetragonal
_exptl_crystal_description         block
_diffrn_measurement_device_type    'powder-xrd'

loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,z
  -y,x,z
  y,-x,z
  -x,y,-z
  x,-y,-z
  y,x,-z
  -y,-x,-z
  -x,-y,-z
  x,y,-z
  y,-x,-z
  -y,x,-z
  x,-y,z
  -x,y,z
  -y,-x,z
  y,x,z
_cell_length_a                    6.9838
_cell_length_b                    6.9838
_cell_length_c                    7.5872
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1     C     0.50000   0.09281   0.36015   0.05699  Uiso   1.00
H1     H     0.50000   0.16071   0.25926   0.08612  Uiso   1.00
N1     N     0.50000   0.21003   0.50000   0.05699  Uiso   1.00
Co     Ni    0.50000   0.50000   0.50000   0.03800  Uiso   1.00
F1     F     0.50000   0.50000   0.20750   0.04433  Uiso   1.00
F2     F     0.33890   0.33890   0.00000   0.04433  Uiso   1.00
Ti     Ge    0.50000   0.50000   0.00000   0.03166  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1     N1      1.340   .     A
C1     H1      0.900   .     S
C1     C1      1.296   2_655 S
N1     C1      1.340   5_656 A
N1     Co      2.025   .     S
Co     F1      2.219   .     S
Co     F1      2.219   5_656 S
Co     N1      2.025   2_665 S
Co     N1      2.025   3_655 S
Co     N1      2.025   4_565 S
F1     Ti      1.574   .     S
F2     Ti      1.591   .     S
Ti     F1      1.574   5_655 S
Ti     F2      1.591   2_665 S
Ti     F2      1.591   3_655 S
Ti     F2      1.591   4_565 S
