# generated using pymatgen
data_CaTb6RuBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.17994916
_cell_length_b   9.17994925
_cell_length_c   9.17994834
_cell_angle_alpha   106.78754377
_cell_angle_beta   106.78754618
_cell_angle_gamma   106.78753835
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTb6RuBr12
_chemical_formula_sum   'Ca1 Tb6 Ru1 Br12'
_cell_volume   647.96556617
_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  0.31230992  0.10370298  0.02278060  1.0
  Tb  Tb2  1  0.02278060  0.31230992  0.10370298  1.0
  Tb  Tb3  1  0.10370298  0.02278060  0.31230992  1.0
  Tb  Tb4  1  0.68769008  0.89629702  0.97721940  1.0
  Tb  Tb5  1  0.97721940  0.68769008  0.89629702  1.0
  Tb  Tb6  1  0.89629702  0.97721940  0.68769008  1.0
  Ru  Ru7  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br8  1  0.67785194  0.22214680  0.07315665  1.0
  Br  Br9  1  0.07315665  0.67785194  0.22214680  1.0
  Br  Br10  1  0.22214680  0.07315665  0.67785194  1.0
  Br  Br11  1  0.32214806  0.77785320  0.92684335  1.0
  Br  Br12  1  0.92684335  0.32214806  0.77785320  1.0
  Br  Br13  1  0.77785320  0.92684335  0.32214806  1.0
  Br  Br14  1  0.45799311  0.15552408  0.37631914  1.0
  Br  Br15  1  0.37631914  0.45799311  0.15552408  1.0
  Br  Br16  1  0.15552408  0.37631914  0.45799311  1.0
  Br  Br17  1  0.54200689  0.84447592  0.62368086  1.0
  Br  Br18  1  0.62368086  0.54200689  0.84447592  1.0
  Br  Br19  1  0.84447592  0.62368086  0.54200689  1.0