data_[Hf1Cu1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [6.0007]
_cell_length_b [6.9627]
_cell_length_c [7.9909]
_cell_angle_alpha [109.3868]
_cell_angle_beta [111.2290]
_cell_angle_gamma [95.9001]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HfCuBr6]
_chemical_formula_sum '[Hf1 Cu1 Br6]'
_cell_volume [283.9641]
_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
[
  Hf  Hf0  1  0.0000  0.0000  0.0000  1.0
  Cu  Cu1  1  0.5000  0.5000  0.0000  1.0
  Br  Br2  2  0.1421  0.6489  0.8720  1.0
  Br  Br3  2  0.2078  0.1581  0.8116  1.0
  Br  Br4  2  0.3800  0.1752  0.3226  1.0
]