data_[Sr12Ca8Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2188]
_cell_length_b [9.1951]
_cell_length_c [9.6188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9088]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr3Ca2Ir]
_chemical_formula_sum '[Sr12 Ca8 Ir4]'
_cell_volume [1028.3348]
_cell_formula_units_Z [4]
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
[
  Sr  Sr0  8  0.0435  0.8236  0.9565  1
  Sr  Sr1  4  0.0000  0.4159  0.7500  1
  Ca  Ca2  8  0.2370  0.0950  0.8480  1
  Ir  Ir3  4  0.0000  0.0920  0.7500  1
]