data_[Nb2Cr2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Cr  1.6600  1.4000  0.9400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9150]
_cell_length_b [5.8199]
_cell_length_c [5.5153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8713]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbCrF6]
_chemical_formula_sum '[Nb2 Cr2 F12]'
_cell_volume [267.2987]
_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
[
  Nb  Nb0  2  0.0000  0.5000  0.5000  1.0
  Cr  Cr1  2  0.0000  0.0000  0.0000  1.0
  F  F2  8  0.0482  0.2495  0.7997  1.0
  F  F3  4  0.2240  0.5000  0.6179  1.0
]