data_[Cs8Zr12B2Br34]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Zr  1.3300  1.5500  0.8600
  B  2.0400  0.8500  0.4100
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [12.9172]
_cell_length_b [12.9172]
_cell_length_c [11.9410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Cs4Zr6BBr17]
_chemical_formula_sum '[Cs8 Zr12 B2 Br34]'
_cell_volume [1992.3952]
_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
[
  Cs  Cs0  8  0.0132  0.2219  0.6541  1
  Zr  Zr1  4  0.0915  0.5915  0.2948  1
  Zr  Zr2  4  0.0918  0.5918  0.0166  1
  Zr  Zr3  4  0.1285  0.3715  0.1532  1
  B  B4  2  0.0000  0.5000  0.1553  1
  Br  Br5  8  0.0410  0.2473  0.9964  1
  Br  Br6  8  0.0444  0.2489  0.3136  1
  Br  Br7  4  0.2050  0.7050  0.4619  1
  Br  Br8  4  0.2068  0.7068  0.8416  1
  Br  Br9  4  0.2077  0.7077  0.1567  1
  Br  Br10  2  0.0000  0.0000  0.5000  1
  Br  Br11  2  0.0000  0.5000  0.4789  1
  Br  Br12  2  0.0000  0.5000  0.8324  1
]