data_[Ni4S4F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9948]
_cell_length_b [2.7446]
_cell_length_c [11.5744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NiSF]
_chemical_formula_sum '[Ni4 S4 F4]'
_cell_volume [190.4345]
_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
[
  Ni  Ni0  4  0.0448  0.7500  0.8634  1
  S  S1  4  0.2484  0.7500  0.5002  1
  F  F2  4  0.0579  0.7500  0.2426  1
]