data_[Hf2Zr28Sc2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [9.9352]
_cell_length_b [7.4069]
_cell_length_c [10.0963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [HfZr14Sc]
_chemical_formula_sum '[Hf2 Zr28 Sc2]'
_cell_volume [742.9739]
_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
[
  Hf  Hf0  2  0.5000  0.0000  0.6094  1
  Zr  Zr1  8  0.2507  0.2166  0.1258  1
  Zr  Zr2  4  0.0000  0.2118  0.9200  1
  Zr  Zr3  4  0.2413  0.0000  0.4054  1
  Zr  Zr4  4  0.2592  0.0000  0.8441  1
  Zr  Zr5  4  0.5000  0.2103  0.3293  1
  Zr  Zr6  2  0.0000  0.0000  0.1987  1
  Zr  Zr7  2  0.0000  0.0000  0.6397  1
  Sc  Sc8  2  0.5000  0.0000  0.0513  1
]