data_[Ta12Re12Si12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Re  1.9000  1.3500  0.7125
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [7.0086]
_cell_length_b [11.6031]
_cell_length_c [6.7194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [TaReSi]
_chemical_formula_sum '[Ta12 Re12 Si12]'
_cell_volume [546.4329]
_cell_formula_units_Z [12]
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
[
  Ta  Ta0  4  0.2500  0.0037  0.0925  1.0
  Ta  Ta1  4  0.2500  0.2137  0.7131  1.0
  Ta  Ta2  4  0.2500  0.6953  0.2093  1.0
  Si  Si3  8  0.0043  0.6677  0.5063  1.0
  Re  Re4  8  0.0335  0.6270  0.8774  1.0
  Re  Re5  4  0.0000  0.0000  0.7553  1.0
  Si  Si6  4  0.2500  0.0262  0.4911  1.0
]