# generated using pymatgen
data_CaPr6FeI12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.00124669
_cell_length_b   10.00124728
_cell_length_c   10.00124742
_cell_angle_alpha   106.98850610
_cell_angle_beta   106.98851315
_cell_angle_gamma   106.98849803
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPr6FeI12
_chemical_formula_sum   'Ca1 Pr6 Fe1 I12'
_cell_volume   833.38228384
_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  0.00000000  0.00000000  0.00000000  1.0
  Pr  Pr1  1  0.80203490  0.52565488  0.59913772  1.0
  Pr  Pr2  1  0.52565488  0.59913772  0.80203490  1.0
  Pr  Pr3  1  0.19796510  0.47434512  0.40086228  1.0
  Pr  Pr4  1  0.47434512  0.40086228  0.19796510  1.0
  Pr  Pr5  1  0.59913772  0.80203490  0.52565488  1.0
  Pr  Pr6  1  0.40086228  0.19796510  0.47434512  1.0
  Fe  Fe7  1  0.50000000  0.50000000  0.50000000  1.0
  I  I8  1  0.72809357  0.18070851  0.57459694  1.0
  I  I9  1  0.96392098  0.88405740  0.65846700  1.0
  I  I10  1  0.57459694  0.72809357  0.18070851  1.0
  I  I11  1  0.11594260  0.34153300  0.03607902  1.0
  I  I12  1  0.65846700  0.96392098  0.88405740  1.0
  I  I13  1  0.88405740  0.65846700  0.96392098  1.0
  I  I14  1  0.03607902  0.11594260  0.34153300  1.0
  I  I15  1  0.81929149  0.42540306  0.27190643  1.0
  I  I16  1  0.34153300  0.03607902  0.11594260  1.0
  I  I17  1  0.27190643  0.81929149  0.42540306  1.0
  I  I18  1  0.18070851  0.57459694  0.72809357  1.0
  I  I19  1  0.42540306  0.27190643  0.81929149  1.0