data_[Ca2Cu2Bi2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.2818]
_cell_length_b [3.8992]
_cell_length_c [8.5495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaCuBiS3]
_chemical_formula_sum '[Ca2 Cu2 Bi2 S6]'
_cell_volume [271.1298]
_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
[
  Ca  Ca0  2  0.1705  0.2500  0.2335  1.0
  Cu  Cu1  2  0.0832  0.2500  0.5813  1.0
  Bi  Bi2  2  0.3357  0.7500  0.8269  1.0
  S  S3  2  0.0984  0.2500  0.8659  1.0
  S  S4  2  0.2117  0.7500  0.4953  1.0
  S  S5  2  0.4123  0.7500  0.1629  1.0
]