data_[Nd6Cr2Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8523]
_cell_length_b [7.5458]
_cell_length_c [12.0074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9278]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd3CrSe6]
_chemical_formula_sum '[Nd6 Cr2 Se12]'
_cell_volume [526.9362]
_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  4  0.1968  0.1064  0.7415  1.0
  Nd  Nd1  2  0.5000  0.0000  0.5000  1.0
  Cr  Cr2  2  0.0000  0.0000  0.0000  1.0
  Se  Se3  4  0.0889  0.1992  0.4333  1.0
  Se  Se4  4  0.2416  0.6691  0.4326  1.0
  Se  Se5  4  0.3698  0.0408  0.2276  1.0
]