# generated using pymatgen
data_CaIn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74836840
_cell_length_b   7.84807057
_cell_length_c   15.97460168
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIn2Ir
_chemical_formula_sum   'Ca8 In16 Ir8'
_cell_volume   720.67180418
_cell_formula_units_Z   8
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  0.46090896  0.75000000  0.13802379  1.0
  Ca  Ca1  1  0.96090896  0.25000000  0.36197621  1.0
  Ca  Ca2  1  0.53909104  0.25000000  0.86197621  1.0
  Ca  Ca3  1  0.03909104  0.75000000  0.63802379  1.0
  Ca  Ca4  1  0.74841419  0.75000000  0.39759768  1.0
  Ca  Ca5  1  0.24841419  0.25000000  0.10240232  1.0
  Ca  Ca6  1  0.25158581  0.25000000  0.60240232  1.0
  Ca  Ca7  1  0.75158581  0.75000000  0.89759768  1.0
  In  In8  1  0.74691945  0.44597423  0.53957577  1.0
  In  In9  1  0.25308055  0.94597423  0.46042423  1.0
  In  In10  1  0.75308055  0.05402577  0.03957577  1.0
  In  In11  1  0.96714159  0.94973720  0.21210185  1.0
  In  In12  1  0.24691945  0.55402577  0.96042423  1.0
  In  In13  1  0.74691945  0.05402577  0.53957577  1.0
  In  In14  1  0.24691945  0.94597423  0.96042423  1.0
  In  In15  1  0.25308055  0.55402577  0.46042423  1.0
  In  In16  1  0.03285841  0.05026280  0.78789815  1.0
  In  In17  1  0.46714159  0.05026280  0.28789815  1.0
  In  In18  1  0.03285841  0.44973720  0.78789815  1.0
  In  In19  1  0.53285841  0.55026280  0.71210185  1.0
  In  In20  1  0.46714159  0.44973720  0.28789815  1.0
  In  In21  1  0.53285841  0.94973720  0.71210185  1.0
  In  In22  1  0.96714159  0.55026280  0.21210185  1.0
  In  In23  1  0.75308055  0.44597423  0.03957577  1.0
  Ir  Ir24  1  0.23267261  0.75000000  0.31427442  1.0
  Ir  Ir25  1  0.51925855  0.75000000  0.57034198  1.0
  Ir  Ir26  1  0.01925855  0.25000000  0.92965802  1.0
  Ir  Ir27  1  0.48074145  0.25000000  0.42965802  1.0
  Ir  Ir28  1  0.98074145  0.75000000  0.07034198  1.0
  Ir  Ir29  1  0.26732739  0.75000000  0.81427442  1.0
  Ir  Ir30  1  0.76732739  0.25000000  0.68572558  1.0
  Ir  Ir31  1  0.73267261  0.25000000  0.18572558  1.0