data_BiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiMo
_chemical_formula_sum   'Bi4 Mo4'
_cell_volume   210.05
_cell_formula_units_Z   4
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  0.0  0.05  1.0
  Bi  Bi1  1  0.0  0.0  0.15  1.0
  Bi  Bi2  1  0.72  0.57  0.15  1.0
  Bi  Bi3  1  0.0  0.14  0.05  1.0
  Mo  Mo4  1  0.72  0.57  0.88  1.0
  Mo  Mo5  1  0.0  0.14  0.98  1.0
  Mo  Mo6  1  0.0  0.14  0.31  1.0
  Mo  Mo7  1  0.72  0.57  0.22  1.0

data_BiMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiMo
_chemical_formula_sum   'Bi4 Mo4'
_cell_volume   210.05
_cell_formula_units_Z   4
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  0.14  0.05  1.0
  Bi  Bi1  1  0.0  0.0  0.05  1.0
  Bi  Bi2  1  0.0  0.0  0.15  1.0
  Bi  Bi3  1  0.72  0.57  0.15  1.0
  Mo  Mo4  1  -0.0  0.14  0.31  1.0
  Mo  Mo5  1  -0.0  0.14  0.98  1.0
  Mo  Mo6  1  0.72  0.57  0.22  1.0
  Mo  Mo7  1  0.72  0.57  0.88  1.0

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