data_[Cu2Bi2S4I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.9272]
_cell_length_b [4.6072]
_cell_length_c [9.1943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4262]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CuBiS2I]
_chemical_formula_sum '[Cu2 Bi2 S4 I2]'
_cell_volume [305.7449]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Cu  Cu0  2  0.1617  0.2500  0.5949  1.0
  Bi  Bi1  2  0.2368  0.7500  0.9291  1.0
  S  S2  2  0.1304  0.7500  0.5941  1.0
  S  S3  2  0.3752  0.2500  0.8466  1.0
  I  I4  2  0.2087  0.2500  0.1894  1.0
]