data_[Ba2Zr2Cu4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [I222]
_cell_length_a [6.4239]
_cell_length_b [7.9293]
_cell_length_c [8.6880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [BaZr(CuSe2)2]
_chemical_formula_sum '[Ba2 Zr2 Cu4 Se8]'
_cell_volume [442.5363]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.0000  1.0
  Zr  Zr1  2  0.0000  0.0000  0.5000  1.0
  Cu  Cu2  4  0.0000  0.5000  0.1430  1.0
  Se  Se3  8  0.2234  0.1845  0.3220  1.0
]