data_[Nb4Re2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Re  1.9000  1.3500  0.7125
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [5.9656]
_cell_length_b [5.9656]
_cell_length_c [9.9393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Nb2ReS6]
_chemical_formula_sum '[Nb4 Re2 S12]'
_cell_volume [353.7237]
_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
[
  Nb  Nb0  4  0.0000  0.0000  0.1669  1
  Re  Re1  2  0.0000  0.0000  0.5000  1
  S  S2  8  0.2062  0.7938  0.3364  1
  S  S3  4  0.2157  0.7843  0.0000  1
]