# generated using pymatgen
data_CaThNiIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20737855
_cell_length_b   5.20737841
_cell_length_c   5.20737712
_cell_angle_alpha   62.66291326
_cell_angle_beta   62.66292835
_cell_angle_gamma   62.66290576
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaThNiIr3
_chemical_formula_sum   'Ca1 Th1 Ni1 Ir3'
_cell_volume   105.76680677
_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  0.99897256  0.99897256  0.99897256  1.0
  Th  Th1  1  0.25132551  0.25132551  0.25132551  1.0
  Ni  Ni2  1  0.62543613  0.62543613  0.62543613  1.0
  Ir  Ir3  1  0.12261884  0.62582347  0.62582347  1.0
  Ir  Ir4  1  0.62582347  0.12261884  0.62582347  1.0
  Ir  Ir5  1  0.62582347  0.62582347  0.12261884  1.0