data_[Hf4Sc1Os5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.2441]
_cell_length_b [3.2441]
_cell_length_c [16.3457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Hf4ScOs5]
_chemical_formula_sum '[Hf4 Sc1 Os5]'
_cell_volume [172.0287]
_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
[
  Hf  Hf0  2  0.0000  0.0000  0.1971  1.0
  Hf  Hf1  2  0.0000  0.0000  0.3992  1.0
  Sc  Sc2  1  0.0000  0.0000  0.0000  1.0
  Os  Os3  2  0.5000  0.5000  0.1016  1.0
  Os  Os4  2  0.5000  0.5000  0.3003  1.0
  Os  Os5  1  0.5000  0.5000  0.5000  1.0
]