data_[Ba8Zr4Cu4Se20]
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 [Cmc2_1]
_cell_length_a [4.1231]
_cell_length_b [18.8002]
_cell_length_c [13.1344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ZrCuSe5]
_chemical_formula_sum '[Ba8 Zr4 Cu4 Se20]'
_cell_volume [1018.1292]
_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
[
  Ba  Ba0  4  0.0000  0.1209  0.6938  1.0
  Ba  Ba1  4  0.0000  0.1224  0.3259  1.0
  Zr  Zr2  4  0.0000  0.1967  0.0172  1.0
  Cu  Cu3  4  0.0000  0.4308  0.4358  1.0
  Se  Se4  4  0.0000  0.0508  0.0304  1.0
  Se  Se5  4  0.0000  0.2988  0.6562  1.0
  Se  Se6  4  0.0000  0.3034  0.3748  1.0
  Se  Se7  4  0.0000  0.3390  0.0113  1.0
  Se  Se8  4  0.0000  0.4966  0.2787  1.0
]