# generated using pymatgen
data_Ca2Ni3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09317350
_cell_length_b   5.09317333
_cell_length_c   5.12635319
_cell_angle_alpha   60.21388016
_cell_angle_beta   60.21387697
_cell_angle_gamma   60.00000603
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Ni3Ir
_chemical_formula_sum   'Ca2 Ni3 Ir1'
_cell_volume   94.33370897
_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  0.25048040  0.25048040  0.24855880  1.0
  Ca  Ca1  1  0.99951960  0.99951960  0.00144120  1.0
  Ni  Ni2  1  0.62500000  0.62500000  0.62500000  1.0
  Ni  Ni3  1  0.12500000  0.62500000  0.62500000  1.0
  Ni  Ni4  1  0.62500000  0.12500000  0.62500000  1.0
  Ir  Ir5  1  0.62500000  0.62500000  0.12500000  1.0