data_[Re2Te6Se2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1469]
_cell_length_b [7.6257]
_cell_length_c [7.9238]
_cell_angle_alpha [109.3194]
_cell_angle_beta [111.2409]
_cell_angle_gamma [102.0436]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ReTe3SeS]
_chemical_formula_sum '[Re2 Te6 Se2 S2]'
_cell_volume [352.3569]
_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
[
  Re  Re0  2  0.2861  0.4890  0.9744  1
  Te  Te1  2  0.0258  0.7088  0.9424  1
  Te  Te2  2  0.0670  0.8627  0.3363  1
  Te  Te3  2  0.2567  0.4771  0.6199  1
  Se  Se4  2  0.4537  0.6949  0.3603  1
  S  S5  2  0.4464  0.2588  0.0232  1
]