# generated using pymatgen
data_CaThMnIr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55953275
_cell_length_b   5.55953237
_cell_length_c   5.21753317
_cell_angle_alpha   57.80691902
_cell_angle_beta   57.80692061
_cell_angle_gamma   59.99999567
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaThMnIr3
_chemical_formula_sum   'Ca1 Th1 Mn1 Ir3'
_cell_volume   110.10459344
_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  0.99879253  0.99879253  0.00362041  1.0
  Th  Th1  1  0.25098019  0.25098019  0.24706143  1.0
  Mn  Mn2  1  0.62520485  0.62520485  0.12438444  1.0
  Ir  Ir3  1  0.62605245  0.62605245  0.62497857  1.0
  Ir  Ir4  1  0.12291752  0.62605245  0.62497857  1.0
  Ir  Ir5  1  0.62605245  0.12291752  0.62497857  1.0