data_[Cs1K2Zr1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  K  0.8200  2.2000  1.5200
  Zr  1.3300  1.5500  0.8600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.2763]
_cell_length_b [10.4151]
_cell_length_c [7.6060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6263]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CsK2ZrBr8]
_chemical_formula_sum '[Cs1 K2 Zr1 Br8]'
_cell_volume [497.1604]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.0000  1
  K  K1  2  0.5000  0.2216  0.5000  1
  Zr  Zr2  1  0.0000  0.0000  0.0000  1
  Br  Br3  4  0.2452  0.1856  0.8742  1
  Br  Br4  2  0.2165  0.0000  0.3017  1
  Br  Br5  2  0.2442  0.5000  0.4952  1
]