data_[Zr6Sc4Os4]
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 [C2/m]
_cell_length_a [11.3934]
_cell_length_b [3.4049]
_cell_length_c [8.5076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.7955]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr3(ScOs)2]
_chemical_formula_sum '[Zr6 Sc4 Os4]'
_cell_volume [297.1499]
_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  4  0.1164  0.5000  0.4408  1.0
  Zr  Zr1  2  0.0000  0.5000  0.0000  1.0
  Sc  Sc2  4  0.1531  0.0000  0.8168  1.0
  Os  Os3  4  0.1790  0.0000  0.2400  1.0
]