data_[Nd2Cr2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  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 [10.1757]
_cell_length_b [5.9892]
_cell_length_c [5.8784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2024]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NdCrF6]
_chemical_formula_sum '[Nd2 Cr2 F12]'
_cell_volume [292.7391]
_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
[
  Nd  Nd0  2  0.0000  0.5000  0.5000  1.0
  Cr  Cr1  2  0.0000  0.0000  0.0000  1.0
  F  F2  8  0.0352  0.2299  0.2638  1.0
  F  F3  4  0.2288  0.0000  0.1579  1.0
]