data_Bi3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.01
_cell_length_b   8.01
_cell_length_c   4.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi3Mo
_chemical_formula_sum   'Bi6 Mo2'
_cell_volume   252.39
_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
  Bi  Bi0  1  0.71  0.65  0.1  1.0
  Bi  Bi1  1  0.71  0.35  0.03  1.0
  Bi  Bi2  1  0.74  0.44  0.1  1.0
  Bi  Bi3  1  0.68  0.56  0.03  1.0
  Bi  Bi4  1  0.74  0.56  0.03  1.0
  Bi  Bi5  1  0.68  0.44  0.1  1.0
  Mo  Mo6  1  0.71  0.21  0.1  1.0
  Mo  Mo7  1  0.71  0.79  0.03  1.0

data_Bi3Mo
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.14
_cell_length_b   8.01
_cell_length_c   8.01
_cell_angle_alpha   107.99
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Bi3Mo
_chemical_formula_sum   'Bi6 Mo2'
_cell_volume   252.39
_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
  Bi  Bi0  2  0.03  0.47  0.44  1.0
  Bi  Bi1  2  0.03  0.5  0.65  1.0
  Bi  Bi2  2  0.03  0.53  0.44  1.0
  Mo  Mo3  2  0.03  0.5  0.21  1.0

Bi Bi Bi Bi Bi Bi Mo Mo