data_[Th2Re2Si6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Re  1.9000  1.3500  0.7125
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.2665]
_cell_length_b [4.2665]
_cell_length_c [10.1575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [ThReSi3]
_chemical_formula_sum '[Th2 Re2 Si6]'
_cell_volume [184.8964]
_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
[
  Th  Th0  2  0.0000  0.0000  0.0076  1
  Si  Si1  4  0.0000  0.5000  0.2378  1
  Re  Re2  2  0.0000  0.0000  0.3467  1
  Si  Si3  2  0.0000  0.0000  0.5798  1
]