# generated using pymatgen
data_CaTh2(MgIr)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.26869113
_cell_length_b   7.47314033
_cell_length_c   4.12934642
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.09905261
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTh2(MgIr)3
_chemical_formula_sum   'Ca1 Th2 Mg3 Ir3'
_cell_volume   195.99405672
_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  0.41307439  0.00000000  0.50000000  1.0
  Th  Th1  1  0.99951438  0.41054534  0.50000000  1.0
  Th  Th2  1  0.58896905  0.58945466  0.50000000  1.0
  Mg  Mg3  1  0.01222214  0.77538911  0.00000000  1.0
  Mg  Mg4  1  0.23683303  0.22461089  0.00000000  1.0
  Mg  Mg5  1  0.74335213  1.00000000  0.00000000  1.0
  Ir  Ir6  1  0.32857577  0.63179291  0.00000000  1.0
  Ir  Ir7  1  0.69678386  0.36820709  0.00000000  1.0
  Ir  Ir8  1  0.98067627  0.00000000  0.50000000  1.0