data_[Re4Ni2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.3943]
_cell_length_b [3.2180]
_cell_length_c [18.6246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Re2NiSe6]
_chemical_formula_sum '[Re4 Ni2 Se12]'
_cell_volume [1102.4512]
_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  0.1490  0.0000  0.5172  1
  Ni  Ni1  2  0.0000  0.5000  0.5000  1
  Se  Se2  4  0.0805  0.5000  0.5973  1
  Se  Se3  4  0.0999  0.5000  0.4232  1
  Se  Se4  4  0.2454  0.5000  0.5767  1
]