# generated using pymatgen
data_Ca9ThIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62976402
_cell_length_b   7.50922156
_cell_length_c   8.65298214
_cell_angle_alpha   97.45998682
_cell_angle_beta   112.52529798
_cell_angle_gamma   90.00000229
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca9ThIr4
_chemical_formula_sum   'Ca9 Th1 Ir4'
_cell_volume   393.96869504
_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  0.97540272  0.91412859  0.17398254  1.0
  Ca  Ca1  1  0.80142018  0.58587141  0.82601746  1.0
  Ca  Ca2  1  0.01777752  0.07913331  0.82358400  1.0
  Ca  Ca3  1  0.19419252  0.42086669  0.17641600  1.0
  Ca  Ca4  1  0.63784849  0.82147943  0.43113785  1.0
  Ca  Ca5  1  0.20671064  0.67852057  0.56886215  1.0
  Ca  Ca6  1  0.35862436  0.17815659  0.55710282  1.0
  Ca  Ca7  1  0.80152154  0.32184341  0.44289718  1.0
  Ca  Ca8  1  0.42824490  0.75000000  0.00000000  1.0
  Th  Th9  1  0.56143544  0.25000000  1.00000000  1.0
  Ir  Ir10  1  0.81137675  0.56233270  0.20883188  1.0
  Ir  Ir11  1  0.60254487  0.93766730  0.79116812  1.0
  Ir  Ir12  1  0.19569947  0.41079204  0.78849688  1.0
  Ir  Ir13  1  0.40720260  0.08920796  0.21150312  1.0