data_[K6Zr2Br14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Cm]
_cell_length_a [11.1314]
_cell_length_b [10.6300]
_cell_length_c [8.3583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [K3ZrBr7]
_chemical_formula_sum '[K6 Zr2 Br14]'
_cell_volume [805.6011]
_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
[
  K  K0  4  0.4992  0.2698  0.4886  1
  K  K1  2  0.4967  0.0000  0.9090  1
  Zr  Zr2  2  0.0467  0.0000  0.0429  1
  Br  Br3  4  0.1167  0.2437  0.1898  1
  Br  Br4  4  0.3484  0.3422  0.7347  1
  Br  Br5  2  0.1959  0.0000  0.8853  1
  Br  Br6  2  0.3359  0.0000  0.4216  1
  Br  Br7  2  0.3711  0.5000  0.1649  1
]