# generated using pymatgen
data_Th3ReI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.91291573
_cell_length_b   10.91282468
_cell_length_c   10.91304352
_cell_angle_alpha   109.46687428
_cell_angle_beta   109.48282397
_cell_angle_gamma   109.46410005
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th3ReI3
_chemical_formula_sum   'Th12 Re4 I12'
_cell_volume   1000.46346801
_cell_formula_units_Z   4
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
  Th  Th0  1  0.45029122  0.47513776  0.22517711  1.0
  Th  Th1  1  0.74996792  0.22517391  0.27489113  1.0
  Th  Th2  1  0.75003439  0.02488474  0.47515829  1.0
  Th  Th3  1  0.22512488  0.45024431  0.47512846  1.0
  Th  Th4  1  0.27484181  0.74992226  0.22503258  1.0
  Th  Th5  1  0.04967458  0.27478796  0.02479135  1.0
  Th  Th6  1  0.02479527  0.04971640  0.27480206  1.0
  Th  Th7  1  0.47515695  0.74992113  0.02488060  1.0
  Th  Th8  1  0.47510166  0.22506020  0.45023816  1.0
  Th  Th9  1  0.02487893  0.47508974  0.74998804  1.0
  Th  Th10  1  0.27490770  0.02492762  0.04969457  1.0
  Th  Th11  1  0.22513850  0.27477323  0.74998348  1.0
  Re  Re12  1  0.24996669  0.25005356  0.24995610  1.0
  Re  Re13  1  0.49996093  0.99989736  0.24992754  1.0
  Re  Re14  1  0.00004656  0.25000783  0.50000930  1.0
  Re  Re15  1  0.24998798  0.49990268  0.99997411  1.0
  I  I16  1  0.24978019  0.75959697  0.74017838  1.0
  I  I17  1  0.51947800  0.50939698  0.75990095  1.0
  I  I18  1  0.98051747  0.74056551  0.99005237  1.0
  I  I19  1  0.74016985  0.24995974  0.75954140  1.0
  I  I20  1  0.99041345  0.98059667  0.74041177  1.0
  I  I21  1  0.24999316  0.99012943  0.50956134  1.0
  I  I22  1  0.75958895  0.51944503  0.51005735  1.0
  I  I23  1  0.51010683  0.25063815  0.99058896  1.0
  I  I24  1  0.76009602  0.74055512  0.25066478  1.0
  I  I25  1  0.73993300  0.99054733  0.98047650  1.0
  I  I26  1  0.99004435  0.50947500  0.24948316  1.0
  I  I27  1  0.51000276  0.75959338  0.51945016  1.0