data_Cu2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2Bi
_chemical_formula_sum   'Cu4 Bi2'
_cell_volume   108.9
_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  Cu2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.76  1.0
  Cu  Cu4  1  0.39  0.38  0.14  1.0
  Cu  Cu5  1  0.0  0.76  0.38  1.0
  Bi  Bi0  1  0.39  0.38  0.38  1.0
  Bi  Bi1  1  0.0  0.76  0.14  1.0

data_Cu2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   5.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2Bi
_chemical_formula_sum   'Cu4 Bi2'
_cell_volume   108.9
_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  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.76  1.0
  Cu  Cu2  1  0.0  0.76  0.38  1.0
  Cu  Cu3  1  0.39  0.38  0.14  1.0
  Bi  Bi4  1  0.0  0.76  0.14  1.0
  Bi  Bi5  1  0.39  0.38  0.38  1.0

Cu Cu Cu Cu Bi Bi