data_[Zr8Sc4]
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 [C2/m]
_cell_length_a [11.8103]
_cell_length_b [3.1874]
_cell_length_c [8.8102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.6038]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2Sc]
_chemical_formula_sum '[Zr8 Sc4]'
_cell_volume [282.4637]
_cell_formula_units_Z [4]
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  0.1239  0.0000  0.6706  1
  Zr  Zr1  4  0.1388  0.0000  0.0194  1
  Sc  Sc2  4  0.1141  0.5000  0.3325  1
]