data_BaMo2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   147.83
_cell_angle_beta   115.72
_cell_angle_gamma   73.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMo2Cl
_chemical_formula_sum   'Ba1 Mo2 Cl1'
_cell_volume   106.13
_cell_formula_units_Z   1
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  0.69  0.0  0.74  1.0
  Mo  Mo2  1  0.0  0.24  0.74  1.0
  Mo  Mo3  1  0.0  0.0  0.98  1.0
  Cl  Cl1  1  0.0  0.0  0.01  1.0

data_BaMo2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   64.28
_cell_angle_beta   73.92
_cell_angle_gamma   73.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMo2Cl
_chemical_formula_sum   'Ba1 Mo2 Cl1'
_cell_volume   106.13
_cell_formula_units_Z   1
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  0.31  0.74  1.0
  Mo  Mo1  1  0.0  0.0  0.98  1.0
  Mo  Mo2  1  0.24  0.0  0.51  1.0
  Cl  Cl3  1  0.0  -0.0  0.01  1.0

Ba Mo Mo Cl