data_[Al2Cr1Re1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Cr  1.6600  1.4000  0.9400
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.0627]
_cell_length_b [3.0627]
_cell_length_c [5.8874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Al2CrRe]
_chemical_formula_sum '[Al2 Cr1 Re1]'
_cell_volume [55.2244]
_cell_formula_units_Z [1]
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
[
  Al  Al0  1  0.0000  0.0000  0.9925  1.0
  Al  Al1  1  0.5000  0.5000  0.2670  1.0
  Cr  Cr2  1  0.0000  0.0000  0.5011  1.0
  Re  Re3  1  0.5000  0.5000  0.7394  1.0
]