# generated using pymatgen
data_Ca2NiIrI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14170529
_cell_length_b   4.14170620
_cell_length_c   16.89482398
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000058
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiIrI
_chemical_formula_sum   'Ca4 Ni2 Ir2 I2'
_cell_volume   250.98211889
_cell_formula_units_Z   2
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  0.00000000  0.00000000  0.60779717  1.0
  Ca  Ca1  1  0.00000000  0.00000000  0.39242633  1.0
  Ca  Ca2  1  0.00000000  0.00000000  0.10779717  1.0
  Ca  Ca3  1  0.00000000  0.00000000  0.89242633  1.0
  Ni  Ni4  1  0.66666700  0.33333300  0.99879918  1.0
  Ni  Ni5  1  0.33333300  0.66666700  0.49879918  1.0
  Ir  Ir6  1  0.66666700  0.33333300  0.50093170  1.0
  Ir  Ir7  1  0.33333300  0.66666700  0.00093170  1.0
  I  I8  1  0.66666700  0.33333300  0.25004462  1.0
  I  I9  1  0.33333300  0.66666700  0.75004462  1.0