# generated using pymatgen
data_NiIrBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37464084
_cell_length_b   6.37464010
_cell_length_c   6.45075017
_cell_angle_alpha   80.78052713
_cell_angle_beta   80.78052976
_cell_angle_gamma   120.04141508
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiIrBr6
_chemical_formula_sum   'Ni1 Ir1 Br6'
_cell_volume   214.93838816
_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
  Ni  Ni0  1  0.16675306  0.83324694  0.00000000  1.0
  Ir  Ir1  1  0.83327824  0.16672176  0.00000000  1.0
  Br  Br2  1  0.92331019  0.56942906  0.77042450  1.0
  Br  Br3  1  0.43057094  0.07668981  0.22957550  1.0
  Br  Br4  1  0.77521866  0.78007560  0.23081791  1.0
  Br  Br5  1  0.21992440  0.22478134  0.76918209  1.0
  Br  Br6  1  0.57939827  0.92845477  0.77019065  1.0
  Br  Br7  1  0.07154523  0.42060173  0.22980935  1.0