data_BaYMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   144.85
_cell_angle_beta   130.96
_cell_angle_gamma   61.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYMo2
_chemical_formula_sum   'Ba1 Y1 Mo2'
_cell_volume   91.17
_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  0.0  0.12  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.8  0.0  0.54  1.0
  Mo  Mo2  1  0.0  0.47  0.58  1.0

data_BaYMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   4.95
_cell_length_c   5.96
_cell_angle_alpha   114.52
_cell_angle_beta   107.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYMo2
_chemical_formula_sum   'Ba1 Y1 Mo2'
_cell_volume   91.17
_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  0.12  0.12  1.0
  Y  Y1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.54  0.74  1.0
  Mo  Mo3  1  0.53  0.1  0.1  1.0

Ba Y Mo Mo