# generated using pymatgen
data_CaTh3(Ga3Ir)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.60835411
_cell_length_b   7.62800356
_cell_length_c   9.47671183
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.75496890
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTh3(Ga3Ir)6
_chemical_formula_sum   'Ca1 Th3 Ga18 Ir6'
_cell_volume   477.48192823
_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  0.32953811  0.00443433  0.75000000  1.0
  Th  Th1  1  0.99866174  0.67026508  0.25000000  1.0
  Th  Th2  1  0.00048121  0.33073886  0.75000000  1.0
  Th  Th3  1  0.66890924  0.99605508  0.25000000  1.0
  Ga  Ga4  1  0.13763994  0.13316680  0.25000000  1.0
  Ga  Ga5  1  0.86855143  0.86812950  0.75000000  1.0
  Ga  Ga6  1  0.00673731  0.33437393  0.07876963  1.0
  Ga  Ga7  1  0.00168990  0.67314514  0.91887505  1.0
  Ga  Ga8  1  0.00168990  0.67314514  0.58112495  1.0
  Ga  Ga9  1  0.33492991  0.00560047  0.42978058  1.0
  Ga  Ga10  1  0.00673731  0.33437393  0.42123037  1.0
  Ga  Ga11  1  0.65731196  0.99437712  0.58133802  1.0
  Ga  Ga12  1  0.65731196  0.99437712  0.91866198  1.0
  Ga  Ga13  1  0.33492991  0.00560047  0.07021942  1.0
  Ga  Ga14  1  0.33731774  0.33208567  0.56595773  1.0
  Ga  Ga15  1  0.66167275  0.66098823  0.44017561  1.0
  Ga  Ga16  1  0.66167275  0.66098823  0.05982439  1.0
  Ga  Ga17  1  0.33731774  0.33208567  0.93404227  1.0
  Ga  Ga18  1  0.34099239  0.54045171  0.25000000  1.0
  Ga  Ga19  1  0.65910562  0.45516409  0.75000000  1.0
  Ga  Ga20  1  0.54194964  0.33728951  0.25000000  1.0
  Ga  Ga21  1  0.45577655  0.66156590  0.75000000  1.0
  Ir  Ir22  1  0.67670019  0.33147678  0.00124735  1.0
  Ir  Ir23  1  0.32727645  0.66932535  0.00187181  1.0
  Ir  Ir24  1  0.32727645  0.66932535  0.49812819  1.0
  Ir  Ir25  1  0.67670019  0.33147678  0.49875265  1.0
  Ir  Ir26  1  0.99555985  0.99999440  0.00182283  1.0
  Ir  Ir27  1  0.99555985  0.99999440  0.49817717  1.0