data_[Re4Te6Se6]
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
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [21.5466]
_cell_length_b [3.2098]
_cell_length_c [12.1650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Re2(TeSe)3]
_chemical_formula_sum '[Re4 Te6 Se6]'
_cell_volume [841.3325]
_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  4  0.4334  0.0000  0.7584  1
  Te  Te1  4  0.3481  0.0000  0.9349  1
  Te  Te2  2  0.5000  0.0000  0.1164  1
  Se  Se3  4  0.3520  0.0000  0.1906  1
  Se  Se4  2  0.5000  0.0000  0.3807  1
]