data_[Zr2Sc4Os6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.5798]
_cell_length_b [13.7121]
_cell_length_c [3.2508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [ZrSc2Os3]
_chemical_formula_sum '[Zr2 Sc4 Os6]'
_cell_volume [204.1423]
_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
[
  Zr  Zr0  2  0.0000  0.0000  0.0000  1
  Sc  Sc1  4  0.0000  0.3313  0.0000  1
  Os  Os2  4  0.0000  0.1657  0.5000  1
  Os  Os3  2  0.0000  0.5000  0.5000  1
]