data_[Ca2V2Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  V  1.6300  1.3500  0.7775
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.1425]
_cell_length_b [4.1425]
_cell_length_c [9.6940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CaVIr]
_chemical_formula_sum '[Ca2 V2 Ir2]'
_cell_volume [144.0618]
_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  0.3333  0.6667  0.9912  1
  Ca  Ca1  1  0.6667  0.3333  0.3516  1
  V  V2  1  0.0000  0.0000  0.5492  1
  V  V3  1  0.6667  0.3333  0.7485  1
  Ir  Ir4  1  0.0000  0.0000  0.8000  1
  Ir  Ir5  1  0.3333  0.6667  0.5925  1
]