data_CuBi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   7.18
_cell_angle_alpha   105.23
_cell_angle_beta   105.23
_cell_angle_gamma   54.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBi3
_chemical_formula_sum   'Cu1 Bi3'
_cell_volume   111.47
_cell_formula_units_Z   1
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  Cu3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.9  0.0  0.43  1.0
  Bi  Bi1  1  0.43  0.0  0.53  1.0
  Bi  Bi2  1  0.37  0.0  0.33  1.0

data_CuBi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.1
_cell_length_b   4.46
_cell_length_c   7.18
_cell_angle_alpha   105.23
_cell_angle_beta   90.0
_cell_angle_gamma   117.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBi3
_chemical_formula_sum   'Cu1 Bi3'
_cell_volume   111.47
_cell_formula_units_Z   1
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
  Bi  Bi1  1  0.0  0.1  0.57  1.0
  Bi  Bi2  1  0.0  0.57  0.47  1.0
  Bi  Bi3  1  0.0  0.63  0.67  1.0

Cu Bi Bi Bi
Cu Bi Bi Bi 0 3 o o o 1 3 o o o 1 3 + o o 1 2 o o o 1 2 + o o 2 3 o o o 