data_[K3Cu2Ni1Br9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.2917]
_cell_length_b [7.2917]
_cell_length_c [8.9069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K3Cu2NiBr9]
_chemical_formula_sum '[K3 Cu2 Ni1 Br9]'
_cell_volume [410.1199]
_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
[
  K  K0  2  0.3333  0.6667  0.3300  1.0
  K  K1  1  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  2  0.3333  0.6667  0.8341  1.0
  Ni  Ni3  1  0.0000  0.0000  0.5000  1.0
  Br  Br4  6  0.1637  0.3275  0.6626  1.0
  Br  Br5  3  0.0000  0.5000  0.0000  1.0
]