data_[V12Si3Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  V  1.6300  1.3500  0.7775
  Si  1.9000  1.1000  0.5400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.7179]
_cell_length_b [4.7263]
_cell_length_c [9.4635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [V12Si3Ir]
_chemical_formula_sum '[V12 Si3 Ir1]'
_cell_volume [211.0239]
_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  4  0.2515  0.0000  0.2479  1
  V  V1  2  0.0000  0.5000  0.1292  1
  V  V2  2  0.0000  0.5000  0.3775  1
  V  V3  2  0.5000  0.2510  0.5000  1
  V  V4  2  0.5000  0.2536  0.0000  1
  Si  Si5  2  0.5000  0.5000  0.2473  1
  Si  Si6  1  0.0000  0.0000  0.0000  1
  Ir  Ir7  1  0.0000  0.0000  0.5000  1
]