data_[Sr12Ca4Ir4]
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 [P2/c]
_cell_length_a [7.8966]
_cell_length_b [7.5210]
_cell_length_c [14.2867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Sr3CaIr]
_chemical_formula_sum '[Sr12 Ca4 Ir4]'
_cell_volume [848.4592]
_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  4  0.1100  0.2873  0.0390  1.0
  Sr  Sr1  4  0.2516  0.4436  0.2896  1.0
  Sr  Sr2  4  0.3660  0.2325  0.5561  1.0
  Ca  Ca3  4  0.2005  0.0838  0.7938  1.0
  Ir  Ir4  4  0.0531  0.3399  0.6523  1.0
]