data_[Ba4Zr4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.2557]
_cell_length_b [12.5413]
_cell_length_c [6.4133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [BaZrSe3]
_chemical_formula_sum '[Ba4 Zr4 Se12]'
_cell_volume [583.5823]
_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  0.1710  0.2500  1.0
  Zr  Zr1  4  0.0370  0.5000  0.0000  1.0
  Se  Se2  8  0.2393  0.0861  0.7683  1.0
  Se  Se3  4  0.0000  0.3278  0.7500  1.0
]