data_BaMoOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   4.17
_cell_length_c   7.08
_cell_angle_alpha   90.0
_cell_angle_beta   96.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMoOs2
_chemical_formula_sum   'Ba1 Mo1 Os2'
_cell_volume   88.24
_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  0.99  0.09  0.38  1.0
  Mo  Mo1  1  0.28  0.0  0.1  1.0
  Os  Os2  1  0.02  0.09  0.87  1.0
  Os  Os3  1  0.31  0.0  0.25  1.0

data_BaMoOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.17
_cell_length_c   7.08
_cell_angle_alpha   90.0
_cell_angle_beta   96.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMoOs2
_chemical_formula_sum   'Ba1 Mo1 Os2'
_cell_volume   88.24
_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  0.99  0.09  0.38  1.0
  Mo  Mo1  1  0.28  0.0  0.1  1.0
  Os  Os2  1  0.02  0.09  0.87  1.0
  Os  Os3  1  0.31  0.0  0.25  1.0

Ba Mo Os Os