# generated using pymatgen
data_CaTb6IrBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.22743324
_cell_length_b   9.22743258
_cell_length_c   9.22743261
_cell_angle_alpha   106.93704485
_cell_angle_beta   106.93704489
_cell_angle_gamma   106.93703701
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTb6IrBr12
_chemical_formula_sum   'Ca1 Tb6 Ir1 Br12'
_cell_volume   655.43775726
_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
  Tb  Tb1  1  0.31280718  0.10322969  0.02143663  1.0
  Tb  Tb2  1  0.02143663  0.31280718  0.10322969  1.0
  Tb  Tb3  1  0.10322969  0.02143663  0.31280718  1.0
  Tb  Tb4  1  0.68719282  0.89677031  0.97856337  1.0
  Tb  Tb5  1  0.97856337  0.68719282  0.89677031  1.0
  Tb  Tb6  1  0.89677031  0.97856337  0.68719282  1.0
  Ir  Ir7  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br8  1  0.67736326  0.22219850  0.07328601  1.0
  Br  Br9  1  0.07328601  0.67736326  0.22219850  1.0
  Br  Br10  1  0.22219850  0.07328601  0.67736326  1.0
  Br  Br11  1  0.32263674  0.77780150  0.92671399  1.0
  Br  Br12  1  0.92671399  0.32263674  0.77780150  1.0
  Br  Br13  1  0.77780150  0.92671399  0.32263674  1.0
  Br  Br14  1  0.45645791  0.15699605  0.37527544  1.0
  Br  Br15  1  0.37527544  0.45645791  0.15699605  1.0
  Br  Br16  1  0.15699605  0.37527544  0.45645791  1.0
  Br  Br17  1  0.54354209  0.84300395  0.62472456  1.0
  Br  Br18  1  0.62472456  0.54354209  0.84300395  1.0
  Br  Br19  1  0.84300395  0.62472456  0.54354209  1.0