data_BiMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.33
_cell_length_b   8.33
_cell_length_c   3.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiMo3
_chemical_formula_sum   'Bi2 Mo6'
_cell_volume   190.52
_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  0.12  0.09  0.39  1.0
  Bi  Bi1  1  0.12  0.91  0.8  1.0
  Mo  Mo2  1  0.12  0.72  0.8  1.0
  Mo  Mo3  1  0.12  0.28  0.39  1.0
  Mo  Mo4  1  0.84  0.83  0.8  1.0
  Mo  Mo5  1  0.41  0.17  0.39  1.0
  Mo  Mo6  1  0.41  0.83  0.8  1.0
  Mo  Mo7  1  0.84  0.17  0.39  1.0

data_BiMo3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.19
_cell_length_b   8.25
_cell_length_c   8.33
_cell_angle_alpha   119.69
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BiMo3
_chemical_formula_sum   'Bi2 Mo6'
_cell_volume   190.52
_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  0.3  0.91  0.91  1.0
  Mo  Mo1  2  0.3  0.72  0.72  1.0
  Mo  Mo2  2  0.3  0.83  0.11  1.0
  Mo  Mo3  2  0.3  0.83  0.54  1.0

Bi Bi Mo Mo Mo Mo Mo Mo
Bi Bi Mo Mo Mo Mo Mo Mo 0 3 o o o 0 5 o o o 1 2 o o o 1 4 - o o 2 6 o o o 3 7 - o o 