data_[Zr16Sc4Os2]
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 [16.8041]
_cell_length_b [4.9451]
_cell_length_c [5.9101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8527]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr8Sc2Os]
_chemical_formula_sum '[Zr16 Sc4 Os2]'
_cell_volume [490.5133]
_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  0.0380  0.0000  0.7454  1
  Zr  Zr1  4  0.0863  0.5000  0.4188  1
  Zr  Zr2  4  0.1550  0.5000  0.9121  1
  Zr  Zr3  4  0.1560  0.0000  0.1664  1
  Sc  Sc4  4  0.2234  0.0000  0.6592  1
  Os  Os5  2  0.0000  0.5000  0.0000  1
]