# generated using pymatgen
data_CaNd6IrBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.48762821
_cell_length_b   9.48762869
_cell_length_c   9.48762819
_cell_angle_alpha   106.90740843
_cell_angle_beta   106.90740723
_cell_angle_gamma   106.90738240
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNd6IrBr12
_chemical_formula_sum   'Ca1 Nd6 Ir1 Br12'
_cell_volume   713.03314396
_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
  Ca  Ca0  1  0.50000000  0.50000000  0.50000000  1.0
  Nd  Nd1  1  0.11118637  0.31707714  0.02473412  1.0
  Nd  Nd2  1  0.31707714  0.02473512  0.11118537  1.0
  Nd  Nd3  1  0.02473512  0.11118537  0.31707814  1.0
  Nd  Nd4  1  0.97526588  0.88881463  0.68292286  1.0
  Nd  Nd5  1  0.68292286  0.97526588  0.88881463  1.0
  Nd  Nd6  1  0.88881363  0.68292286  0.97526588  1.0
  Ir  Ir7  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br8  1  0.21796341  0.68017908  0.07200588  1.0
  Br  Br9  1  0.46342694  0.37881849  0.16704873  1.0
  Br  Br10  1  0.68018008  0.07200588  0.21796341  1.0
  Br  Br11  1  0.92799512  0.78203659  0.31982092  1.0
  Br  Br12  1  0.16704873  0.46342694  0.37881849  1.0
  Br  Br13  1  0.37881849  0.16704873  0.46342694  1.0
  Br  Br14  1  0.62118151  0.83295127  0.53657406  1.0
  Br  Br15  1  0.83295227  0.53657306  0.62118151  1.0
  Br  Br16  1  0.07200588  0.21796341  0.68018008  1.0
  Br  Br17  1  0.31982092  0.92799512  0.78203659  1.0
  Br  Br18  1  0.53657306  0.62118151  0.83295227  1.0
  Br  Br19  1  0.78203659  0.31982092  0.92799412  1.0