data_[Na2Cr2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Cr  1.6600  1.4000  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.8040]
_cell_length_b [8.6409]
_cell_length_c [20.9991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [91.6557]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaCrSe3]
_chemical_formula_sum '[Na2 Cr2 Se6]'
_cell_volume [689.9472]
_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
[
  Na  Na0  1  0.9591  0.6041  0.4076  1
  Na  Na1  1  0.9598  0.1055  0.3755  1
  Cr  Cr2  1  0.2823  0.9321  0.6029  1
  Cr  Cr3  1  0.7968  0.1730  0.5437  1
  Se  Se4  1  0.2987  0.2014  0.6237  1
  Se  Se5  1  0.3259  0.3196  0.4893  1
  Se  Se6  1  0.4443  0.3561  0.3763  1
  Se  Se7  1  0.4783  0.8640  0.4052  1
  Se  Se8  1  0.7086  0.8845  0.5145  1
  Se  Se9  1  0.7816  0.8384  0.6612  1
]