data_[Ba1Os2Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Os  2.2000  1.3000  0.6730
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.3118]
_cell_length_b [3.7793]
_cell_length_c [6.4216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaOs2Se]
_chemical_formula_sum '[Ba1 Os2 Se1]'
_cell_volume [101.4226]
_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  0.8433  0.5000  0.2707  1
  Os  Os1  1  0.2569  0.5000  0.8129  1
  Os  Os2  1  0.9487  0.0000  0.8474  1
  Se  Se3  1  0.4512  0.0000  0.5689  1
]