data_[Ba1Al1Os2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.0080]
_cell_length_b [3.0080]
_cell_length_c [8.7017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [BaAlOs2]
_chemical_formula_sum '[Ba1 Al1 Os2]'
_cell_volume [78.7365]
_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  0.5000  0.5000  0.7576  1
  Al  Al1  1  0.0000  0.0000  0.4340  1
  Os  Os2  1  0.0000  0.0000  0.0656  1
  Os  Os3  1  0.5000  0.5000  0.2427  1
]