data_[Ba1Fe1Os2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Fe  1.8300  1.4000  0.8525
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.1939]
_cell_length_b [3.1939]
_cell_length_c [7.7915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [BaFeOs2]
_chemical_formula_sum '[Ba1 Fe1 Os2]'
_cell_volume [79.4825]
_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  0.0000  0.0000  0.5004  1
  Fe  Fe1  1  0.5000  0.5000  0.8394  1
  Os  Os2  1  0.0000  0.0000  0.9932  1
  Os  Os3  1  0.5000  0.5000  0.1669  1
]