data_[Na8Zr4Cu4Se16]
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
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.8241]
_cell_length_b [7.8656]
_cell_length_c [12.0109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Na2ZrCuSe4]
_chemical_formula_sum '[Na8 Zr4 Cu4 Se16]'
_cell_volume [739.1632]
_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  0.0000  0.0000  0.5000  1.0
  Na  Na1  4  0.2500  0.2500  0.7500  1.0
  Zr  Zr2  4  0.0000  0.0000  0.0000  1.0
  Cu  Cu3  4  0.2500  0.2500  0.2500  1.0
  Se  Se4  8  0.0000  0.0471  0.2303  1.0
  Se  Se5  8  0.2345  0.2500  0.9881  1.0
]