data_[Na4Zr4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Zr  1.3300  1.5500  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5104]
_cell_length_b [5.2792]
_cell_length_c [7.7472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5051]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaZrSe3]
_chemical_formula_sum '[Na4 Zr4 Se12]'
_cell_volume [579.3761]
_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
[
  Na  Na0  4  0.1365  0.5000  0.3536  1
  Zr  Zr1  4  0.1499  0.0000  0.8766  1
  Se  Se2  4  0.0390  0.0000  0.1614  1
  Se  Se3  4  0.1501  0.0000  0.5579  1
  Se  Se4  4  0.1658  0.5000  0.9556  1
]