# generated using pymatgen
data_CaLa6RuI12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.13098111
_cell_length_b   10.13098118
_cell_length_c   10.13098099
_cell_angle_alpha   106.94150315
_cell_angle_beta   106.94150142
_cell_angle_gamma   106.94149976
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa6RuI12
_chemical_formula_sum   'Ca1 La6 Ru1 I12'
_cell_volume   867.34294073
_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  0.30509531  0.10210554  0.02560331  1.0
  La  La2  1  0.02560331  0.30509531  0.10210554  1.0
  La  La3  1  0.10210554  0.02560231  0.30509531  1.0
  La  La4  1  0.89789446  0.97439769  0.69490569  1.0
  La  La5  1  0.97439669  0.69490569  0.89789546  1.0
  La  La6  1  0.69490569  0.89789446  0.97439769  1.0
  Ru  Ru7  1  0.00000000  0.00000000  0.00000000  1.0
  I  I8  1  0.67928130  0.22694275  0.07374788  1.0
  I  I9  1  0.38451802  0.46658777  0.16311303  1.0
  I  I10  1  0.07374788  0.67928030  0.22694375  1.0
  I  I11  1  0.77305725  0.92625312  0.32071870  1.0
  I  I12  1  0.46658777  0.16311303  0.38451802  1.0
  I  I13  1  0.16311303  0.38451802  0.46658777  1.0
  I  I14  1  0.83688697  0.61548298  0.53341223  1.0
  I  I15  1  0.53341223  0.83688797  0.61548198  1.0
  I  I16  1  0.22694375  0.07374788  0.67928130  1.0
  I  I17  1  0.92625212  0.32071970  0.77305725  1.0
  I  I18  1  0.61548298  0.53341223  0.83688697  1.0
  I  I19  1  0.32071970  0.77305725  0.92625212  1.0