data_BaMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   8.41
_cell_angle_alpha   101.2
_cell_angle_beta   101.2
_cell_angle_gamma   31.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMo
_chemical_formula_sum   'Ba3 Mo3'
_cell_volume   209.42
_cell_formula_units_Z   3
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  0.97  0.0  0.03  1.0
  Ba  Ba1  1  0.68  0.0  0.92  1.0
  Ba  Ba2  1  0.6  0.0  0.46  1.0
  Mo  Mo3  1  0.08  0.0  0.05  1.0
  Mo  Mo4  1  0.86  0.0  0.8  1.0
  Mo  Mo5  1  0.4  0.0  0.32  1.0

data_BaMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   6.98
_cell_length_c   8.41
_cell_angle_alpha   101.2
_cell_angle_beta   90.0
_cell_angle_gamma   105.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMo
_chemical_formula_sum   'Ba3 Mo3'
_cell_volume   209.42
_cell_formula_units_Z   3
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  0.03  0.97  1.0
  Ba  Ba1  1  0.0  0.32  0.08  1.0
  Ba  Ba2  1  0.0  0.4  0.54  1.0
  Mo  Mo3  1  0.0  0.14  0.2  1.0
  Mo  Mo4  1  0.0  0.6  0.68  1.0
  Mo  Mo5  1  0.0  0.92  0.95  1.0

Ba Ba Ba Mo Mo Mo
Ba Ba Ba Mo Mo Mo 0 3 + o o 0 1 o o - 0 4 o o - 1 4 o o o 2 5 o o o 