data_[K1Hf1Cu2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Hf  1.3000  1.5500  0.8500
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7284]
_cell_length_b [7.0667]
_cell_length_c [8.9872]
_cell_angle_alpha [71.3272]
_cell_angle_beta [81.8678]
_cell_angle_gamma [83.8107]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KHf(CuBr4)2]
_chemical_formula_sum '[K1 Hf1 Cu2 Br8]'
_cell_volume [399.8611]
_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  1  0.0000  0.5000  0.5000  1.0
  Hf  Hf1  1  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  2  0.4995  0.9767  0.6790  1.0
  Br  Br3  2  0.1141  0.0036  0.2695  1.0
  Br  Br4  2  0.1414  0.3435  0.8590  1.0
  Br  Br5  2  0.3516  0.8097  0.9386  1.0
  Br  Br6  2  0.4920  0.2704  0.4617  1.0
]