data_[Sc1Os2Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Os  2.2000  1.3000  0.6730
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.0114]
_cell_length_b [3.6994]
_cell_length_c [7.6403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [ScOs2Br]
_chemical_formula_sum '[Sc1 Os2 Br1]'
_cell_volume [85.1156]
_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
[
  Sc  Sc0  1  0.0000  0.0000  0.4669  1
  Os  Os1  1  0.0000  0.0000  0.1184  1
  Os  Os2  1  0.5000  0.5000  0.2324  1
  Br  Br3  1  0.5000  0.5000  0.6824  1
]