data_[Ti4B4Os2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  B  2.0400  0.8500  0.4100
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [5.8816]
_cell_length_b [5.8816]
_cell_length_c [3.2025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ti2B2Os]
_chemical_formula_sum '[Ti4 B4 Os2]'
_cell_volume [110.7840]
_cell_formula_units_Z [2]
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
[
  Ti  Ti0  4  0.1764  0.3236  0.5000  1.0
  B  B1  4  0.1104  0.6104  0.0000  1.0
  Os  Os2  2  0.0000  0.0000  0.0000  1.0
]