data_[Re4Se4F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  Se  2.5500  1.1500  1.0133
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1747]
_cell_length_b [3.2290]
_cell_length_c [6.6771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ReSeF]
_chemical_formula_sum '[Re4 Se4 F4]'
_cell_volume [219.0660]
_cell_formula_units_Z [4]
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  0.1557  0.5000  0.0577  1
  Se  Se1  4  0.1019  0.0000  0.7934  1
  F  F2  4  0.1218  0.5000  0.3438  1
]