# generated using pymatgen
data_Ca4ThIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73041837
_cell_length_b   7.42831292
_cell_length_c   8.78832407
_cell_angle_alpha   97.27831323
_cell_angle_beta   112.51455142
_cell_angle_gamma   89.99998981
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4ThIr2
_chemical_formula_sum   'Ca8 Th2 Ir4'
_cell_volume   402.05455773
_cell_formula_units_Z   2
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  0.98412352  0.91483207  0.17724008  1.0
  Ca  Ca1  1  0.80688244  0.58516793  0.82275992  1.0
  Ca  Ca2  1  0.01587648  0.08516793  0.82275992  1.0
  Ca  Ca3  1  0.19311756  0.41483207  0.17724008  1.0
  Ca  Ca4  1  0.63996555  0.81837563  0.43709092  1.0
  Ca  Ca5  1  0.20287563  0.68162437  0.56290908  1.0
  Ca  Ca6  1  0.36003445  0.18162437  0.56290908  1.0
  Ca  Ca7  1  0.79712437  0.31837563  0.43709092  1.0
  Th  Th8  1  0.43313155  0.75000000  1.00000000  1.0
  Th  Th9  1  0.56686845  0.25000000  0.00000000  1.0
  Ir  Ir10  1  0.79351676  0.56742350  0.19926406  1.0
  Ir  Ir11  1  0.59425170  0.93257650  0.80073594  1.0
  Ir  Ir12  1  0.20648324  0.43257650  0.80073594  1.0
  Ir  Ir13  1  0.40574830  0.06742350  0.19926406  1.0