# generated using pymatgen
data_CaLa6IrBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.67143384
_cell_length_b   9.67143322
_cell_length_c   9.67143353
_cell_angle_alpha   107.01082903
_cell_angle_beta   107.01082231
_cell_angle_gamma   107.01081452
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa6IrBr12
_chemical_formula_sum   'Ca1 La6 Ir1 Br12'
_cell_volume   753.16472363
_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
  La  La1  1  0.11478366  0.31777316  0.02441173  1.0
  La  La2  1  0.31777316  0.02441273  0.11478266  1.0
  La  La3  1  0.02441273  0.11478266  0.31777416  1.0
  La  La4  1  0.97558827  0.88521734  0.68222684  1.0
  La  La5  1  0.68222684  0.97558827  0.88521734  1.0
  La  La6  1  0.88521634  0.68222684  0.97558827  1.0
  Ir  Ir7  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br8  1  0.21443035  0.67929747  0.07058528  1.0
  Br  Br9  1  0.46645358  0.37911207  0.17354889  1.0
  Br  Br10  1  0.67929847  0.07058528  0.21443035  1.0
  Br  Br11  1  0.92941572  0.78556965  0.32070253  1.0
  Br  Br12  1  0.17354889  0.46645358  0.37911207  1.0
  Br  Br13  1  0.37911207  0.17354889  0.46645358  1.0
  Br  Br14  1  0.62088793  0.82645111  0.53354742  1.0
  Br  Br15  1  0.82645211  0.53354642  0.62088793  1.0
  Br  Br16  1  0.07058528  0.21443035  0.67929847  1.0
  Br  Br17  1  0.32070253  0.92941572  0.78556965  1.0
  Br  Br18  1  0.53354642  0.62088793  0.82645211  1.0
  Br  Br19  1  0.78556965  0.32070253  0.92941472  1.0