data_[Ca4Si4B2Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
  B  2.0400  0.8500  0.4100
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8453]
_cell_length_b [4.1935]
_cell_length_c [7.1473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.2634]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Si2BIr2]
_chemical_formula_sum '[Ca4 Si4 B2 Ir4]'
_cell_volume [251.6747]
_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  4  0.0695  0.5000  0.8349  1.0
  Si  Si1  4  0.1502  0.0000  0.5920  1.0
  B  B2  2  0.0000  0.0000  0.0000  1.0
  Ir  Ir3  4  0.2099  0.0000  0.3185  1.0
]