data_[K18Ni6Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ni  1.9100  1.3500  0.7400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.5552]
_cell_length_b [12.5552]
_cell_length_c [15.7414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K3NiBr6]
_chemical_formula_sum '[K18 Ni6 Br36]'
_cell_volume [2148.9385]
_cell_formula_units_Z [6]
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  18  0.0604  0.7909  0.7098  1.0
  Ni  Ni1  3  -0.0000  0.0000  0.5000  1.0
  Ni  Ni2  3  0.0000  0.0000  0.0000  1.0
  Br  Br3  18  0.0053  0.1656  0.0924  1.0
  Br  Br4  18  0.0452  0.8635  0.4083  1.0
]