data_[Cu6Bi2]
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
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.1623]
_cell_length_b [7.0464]
_cell_length_c [19.1111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Cu3Bi]
_chemical_formula_sum '[Cu6 Bi2]'
_cell_volume [425.8446]
_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  0.0000  0.3182  0.5241  1
  Cu  Cu1  2  0.5000  0.2355  0.4252  1
  Cu  Cu2  1  0.0000  0.0000  0.4690  1
  Cu  Cu3  1  0.0000  0.5000  0.4119  1
  Bi  Bi4  1  0.5000  0.0000  0.5933  1
  Bi  Bi5  1  0.5000  0.5000  0.6270  1
]