data_[Ti6Re6Si6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Re  1.9000  1.3500  0.7125
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [11.8333]
_cell_length_b [3.2708]
_cell_length_c [6.7695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [TiReSi]
_chemical_formula_sum '[Ti6 Re6 Si6]'
_cell_volume [262.0097]
_cell_formula_units_Z [6]
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
[
  Ti  Ti0  4  0.0475  0.0000  0.7508  1.0
  Ti  Ti1  2  0.2500  0.0000  0.1621  1.0
  Si  Si2  4  0.0939  0.5000  0.0604  1.0
  Re  Re3  4  0.1163  0.5000  0.4267  1.0
  Si  Si4  2  0.2500  0.0000  0.5514  1.0
  Re  Re5  2  0.2500  0.5000  0.8151  1.0
]