# generated using pymatgen
data_CaPr6RuBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.56234648
_cell_length_b   9.56234576
_cell_length_c   9.56234575
_cell_angle_alpha   107.07572333
_cell_angle_beta   107.07571085
_cell_angle_gamma   107.07569553
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPr6RuBr12
_chemical_formula_sum   'Ca1 Pr6 Ru1 Br12'
_cell_volume   726.67139948
_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
  Pr  Pr1  1  0.10873444  0.31596856  0.02451522  1.0
  Pr  Pr2  1  0.31596856  0.02451622  0.10873344  1.0
  Pr  Pr3  1  0.02451622  0.10873344  0.31596956  1.0
  Pr  Pr4  1  0.97548478  0.89126656  0.68403144  1.0
  Pr  Pr5  1  0.68403144  0.97548478  0.89126656  1.0
  Pr  Pr6  1  0.89126556  0.68403144  0.97548478  1.0
  Ru  Ru7  1  0.00000000  0.00000000  0.00000000  1.0
  Br  Br8  1  0.21998978  0.68167973  0.07296734  1.0
  Br  Br9  1  0.46263063  0.37935529  0.16834572  1.0
  Br  Br10  1  0.68168073  0.07296734  0.21998978  1.0
  Br  Br11  1  0.92703366  0.78001022  0.31832027  1.0
  Br  Br12  1  0.16834572  0.46263063  0.37935529  1.0
  Br  Br13  1  0.37935529  0.16834572  0.46263063  1.0
  Br  Br14  1  0.62064471  0.83165428  0.53737037  1.0
  Br  Br15  1  0.83165528  0.53736937  0.62064471  1.0
  Br  Br16  1  0.07296734  0.21998978  0.68168073  1.0
  Br  Br17  1  0.31832027  0.92703366  0.78001022  1.0
  Br  Br18  1  0.53736937  0.62064471  0.83165528  1.0
  Br  Br19  1  0.78001022  0.31832027  0.92703266  1.0