data_[Re6As6Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [18.6035]
_cell_length_b [9.3758]
_cell_length_c [7.6686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [ReAsSe]
_chemical_formula_sum '[Re6 As6 Se6]'
_cell_volume [1337.5759]
_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
[
  Re  Re0  4  0.0043  0.7351  0.1422  1
  Re  Re1  2  0.0000  0.0000  0.8430  1
  As  As2  4  0.0834  0.2120  0.8990  1
  As  As3  2  0.0000  0.0000  0.5190  1
  Se  Se4  4  0.0969  0.6850  0.4033  1
  Se  Se5  2  0.0000  0.0000  0.2066  1
]