# generated using pymatgen
data_Ca5Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78579519
_cell_length_b   7.66031565
_cell_length_c   15.76290078
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.99990025
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Ir
_chemical_formula_sum   'Ca20 Ir4'
_cell_volume   819.37659594
_cell_formula_units_Z   4
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  0.15392006  0.09239369  0.25000000  1.0
  Ca  Ca1  1  0.85847122  0.19329087  0.56686651  1.0
  Ca  Ca2  1  0.84607994  0.90760631  0.75000000  1.0
  Ca  Ca3  1  0.82257971  0.46645042  0.14602650  1.0
  Ca  Ca4  1  0.17742029  0.53354958  0.64602650  1.0
  Ca  Ca5  1  0.35847122  0.30670813  0.06686651  1.0
  Ca  Ca6  1  0.34607994  0.59239469  0.25000000  1.0
  Ca  Ca7  1  0.82257971  0.46645042  0.35397350  1.0
  Ca  Ca8  1  0.32258071  0.03354858  0.85397350  1.0
  Ca  Ca9  1  0.14152878  0.80670913  0.06686651  1.0
  Ca  Ca10  1  0.64152878  0.69329187  0.56686651  1.0
  Ca  Ca11  1  0.67741929  0.96645142  0.35397350  1.0
  Ca  Ca12  1  0.64152878  0.69329187  0.93313349  1.0
  Ca  Ca13  1  0.32258071  0.03354858  0.64602650  1.0
  Ca  Ca14  1  0.14152878  0.80670913  0.43313349  1.0
  Ca  Ca15  1  0.65392006  0.40760531  0.75000000  1.0
  Ca  Ca16  1  0.17742029  0.53354958  0.85397350  1.0
  Ca  Ca17  1  0.35847122  0.30670813  0.43313349  1.0
  Ca  Ca18  1  0.67741929  0.96645142  0.14602650  1.0
  Ca  Ca19  1  0.85847122  0.19329087  0.93313349  1.0
  Ir  Ir20  1  0.03437794  0.23869765  0.75000000  1.0
  Ir  Ir21  1  0.46562106  0.73869865  0.75000000  1.0
  Ir  Ir22  1  0.53437894  0.26130135  0.25000000  1.0
  Ir  Ir23  1  0.96562106  0.76130235  0.25000000  1.0