data_[Al4Re2Si2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Re  1.9000  1.3500  0.7125
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.8876]
_cell_length_b [2.9403]
_cell_length_c [4.5379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Al2ReSi]
_chemical_formula_sum '[Al4 Re2 Si2]'
_cell_volume [117.5740]
_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
[
  Al  Al0  2  0.0061  0.0000  0.0092  1
  Al  Al1  2  0.2603  0.5000  0.2599  1
  Re  Re2  2  0.0017  0.5000  0.5114  1
  Si  Si3  2  0.2319  0.0000  0.7195  1
]