data_[Zr4Sc2Re2]
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
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.4152]
_cell_length_b [4.8404]
_cell_length_c [10.1116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Zr2ScRe]
_chemical_formula_sum '[Zr4 Sc2 Re2]'
_cell_volume [167.1571]
_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  2  0.0000  0.0000  0.2135  1.0
  Zr  Zr1  2  0.0000  0.5000  0.9985  1.0
  Sc  Sc2  2  0.0000  0.0000  0.7836  1.0
  Re  Re3  2  0.0000  0.5000  0.5044  1.0
]