data_[Ba2Si2Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [4.3534]
_cell_length_b [6.1953]
_cell_length_c [7.0467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [BaSiIr2]
_chemical_formula_sum '[Ba2 Si2 Ir4]'
_cell_volume [190.0557]
_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
[
  Ba  Ba0  2  0.0000  0.8984  0.6166  1
  Si  Si1  2  0.0000  0.3807  0.8225  1
  Ir  Ir2  2  0.0000  0.4063  0.4403  1
  Ir  Ir3  2  0.0000  0.5839  0.1206  1
]