data_[Zr8Sc2]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7441]
_cell_length_b [5.4003]
_cell_length_c [8.3636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.3055]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zr4Sc]
_chemical_formula_sum '[Zr8 Sc2]'
_cell_volume [236.4373]
_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  0.2174  0.0529  0.3983  1.0
  Zr  Zr1  4  0.4013  0.5613  0.2970  1.0
  Sc  Sc2  2  0.0000  0.0000  0.0000  1.0
]