data_[V1Mo1Ir6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  Mo  2.1600  1.4500  0.7750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [5.4965]
_cell_length_b [5.4965]
_cell_length_c [4.3810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [VMoIr6]
_chemical_formula_sum '[V1 Mo1 Ir6]'
_cell_volume [114.6240]
_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
[
  V  V0  1  0.3333  0.6667  0.0000  1
  Mo  Mo1  1  0.6667  0.3333  0.5000  1
  Ir  Ir2  3  0.1676  0.3353  0.5000  1
  Ir  Ir3  3  0.3328  0.1664  0.0000  1
]