data_[Y2Zr2Sc4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.9315]
_cell_length_b [3.2799]
_cell_length_c [5.8020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [YZrSc2]
_chemical_formula_sum '[Y2 Zr2 Sc4]'
_cell_volume [205.3691]
_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
[
  Y  Y0  2  0.0011  0.5000  0.5064  1.0
  Zr  Zr1  2  0.2531  0.0000  0.7625  1.0
  Sc  Sc2  2  0.2472  0.5000  0.2387  1.0
  Sc  Sc3  2  0.4986  0.5000  0.9923  1.0
]