data_BiMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   5.74
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiMo3
_chemical_formula_sum   'Bi2 Mo6'
_cell_volume   172.83
_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  0.31  0.0  0.01  1.0
  Bi  Bi1  1  0.0  0.87  0.52  1.0
  Mo  Mo2  1  0.0  0.0  0.49  1.0
  Mo  Mo3  1  0.31  0.87  0.05  1.0
  Mo  Mo4  1  0.31  0.31  0.87  1.0
  Mo  Mo5  1  0.31  0.42  0.87  1.0
  Mo  Mo6  1  0.0  0.44  0.66  1.0
  Mo  Mo7  1  0.0  0.29  0.66  1.0

data_BiMo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.61
_cell_length_b   5.74
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiMo3
_chemical_formula_sum   'Bi2 Mo6'
_cell_volume   172.83
_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  0.0  0.87  0.52  1.0
  Bi  Bi1  1  0.31  0.0  0.01  1.0
  Mo  Mo2  1  0.0  0.0  0.49  1.0
  Mo  Mo3  1  0.0  0.29  0.66  1.0
  Mo  Mo4  1  0.0  0.44  0.66  1.0
  Mo  Mo5  1  0.31  0.31  0.87  1.0
  Mo  Mo6  1  0.31  0.42  0.87  1.0
  Mo  Mo7  1  0.31  0.87  0.05  1.0

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