data_BaMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   4.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMo3
_chemical_formula_sum   'Ba2 Mo6'
_cell_volume   187.95
_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
  Ba  Ba0  1  0.9  0.22  0.06  1.0
  Ba  Ba1  1  0.9  0.78  0.19  1.0
  Mo  Mo2  1  0.9  0.07  0.19  1.0
  Mo  Mo3  1  0.9  0.93  0.06  1.0
  Mo  Mo4  1  0.76  0.5  0.19  1.0
  Mo  Mo5  1  0.04  0.5  0.06  1.0
  Mo  Mo6  1  0.04  0.5  0.19  1.0
  Mo  Mo7  1  0.76  0.5  0.06  1.0

data_BaMo3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.25
_cell_length_b   6.88
_cell_length_c   6.88
_cell_angle_alpha   110.98
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaMo3
_chemical_formula_sum   'Ba2 Mo6'
_cell_volume   187.95
_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
  Ba  Ba0  2  0.06  0.5  0.78  1.0
  Mo  Mo1  2  0.06  0.36  0.5  1.0
  Mo  Mo2  2  0.06  0.5  0.07  1.0
  Mo  Mo3  2  0.06  0.64  0.5  1.0

Ba Ba Mo Mo Mo Mo Mo Mo