data_[Zr4Sc2Pt4]
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
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.6141]
_cell_length_b [7.6141]
_cell_length_c [3.4690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Zr2ScPt2]
_chemical_formula_sum '[Zr4 Sc2 Pt4]'
_cell_volume [201.1160]
_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  0.1681  0.3319  0.5000  1.0
  Sc  Sc1  2  0.0000  0.0000  0.0000  1.0
  Pt  Pt2  4  0.1324  0.6324  0.0000  1.0
]