data_[Zr4Sc2Al2]
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
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6051]
_cell_length_b [5.8664]
_cell_length_c [6.1823]
_cell_angle_alpha [74.5054]
_cell_angle_beta [88.5154]
_cell_angle_gamma [62.2190]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr2ScAl]
_chemical_formula_sum '[Zr4 Sc2 Al2]'
_cell_volume [172.1525]
_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  1  0.1482  0.8131  0.2555  1.0
  Zr  Zr1  1  0.5758  0.3136  0.1122  1.0
  Zr  Zr2  1  0.6316  0.2846  0.6114  1.0
  Zr  Zr3  1  0.6559  0.7993  0.4794  1.0
  Sc  Sc4  1  0.1352  0.2805  0.8471  1.0
  Sc  Sc5  1  0.7134  0.7798  0.9881  1.0
  Al  Al6  1  0.1002  0.3017  0.3595  1.0
  Al  Al7  1  0.1922  0.7887  0.7407  1.0
]