data_BaMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   19.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMo
_chemical_formula_sum   'Ba4 Mo4'
_cell_volume   299.73
_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
  Ba  Ba0  1  0.12  0.22  0.2  1.0
  Ba  Ba1  1  0.0  0.45  0.85  1.0
  Ba  Ba2  1  0.0  0.45  0.09  1.0
  Ba  Ba3  1  0.12  0.22  0.45  1.0
  Mo  Mo4  1  0.0  0.0  0.82  1.0
  Mo  Mo5  1  0.0  0.0  0.47  1.0
  Mo  Mo6  1  0.12  0.22  0.47  1.0
  Mo  Mo7  1  0.0  0.45  0.82  1.0

data_BaMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   19.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMo
_chemical_formula_sum   'Ba4 Mo4'
_cell_volume   299.73
_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
  Ba  Ba0  1  0.0  0.45  0.09  1.0
  Ba  Ba1  1  0.0  0.45  0.85  1.0
  Ba  Ba2  1  0.12  0.22  0.2  1.0
  Ba  Ba3  1  0.12  0.22  0.45  1.0
  Mo  Mo4  1  0.0  0.0  0.47  1.0
  Mo  Mo5  1  0.0  0.0  0.82  1.0
  Mo  Mo6  1  0.0  0.45  0.82  1.0
  Mo  Mo7  1  0.12  0.22  0.47  1.0

Ba Ba Ba Ba Mo Mo Mo Mo