data_CuBi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71
_cell_length_b   7.71
_cell_length_c   4.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBi3
_chemical_formula_sum   'Cu2 Bi6'
_cell_volume   230.07
_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  Cu6  1  0.59  0.27  0.01  1.0
  Cu  Cu7  1  0.59  0.73  0.03  1.0
  Bi  Bi0  1  0.59  0.6  0.03  1.0
  Bi  Bi1  1  0.59  0.4  0.01  1.0
  Bi  Bi2  1  0.32  0.36  0.03  1.0
  Bi  Bi3  1  0.87  0.64  0.01  1.0
  Bi  Bi4  1  0.87  0.36  0.03  1.0
  Bi  Bi5  1  0.32  0.64  0.01  1.0

data_CuBi3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.04
_cell_length_b   7.71
_cell_length_c   7.71
_cell_angle_alpha   106.91
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuBi3
_chemical_formula_sum   'Cu2 Bi6'
_cell_volume   230.07
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.01  0.5  0.73  1.0
  Bi  Bi1  2  0.01  0.23  0.36  1.0
  Bi  Bi2  2  0.01  0.5  0.6  1.0
  Bi  Bi3  2  0.01  0.77  0.36  1.0

Cu Cu Bi Bi Bi Bi Bi Bi