data_[Ca2Tl2Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.5781]
_cell_length_b [3.0831]
_cell_length_c [5.3864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.5488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTlIr2]
_chemical_formula_sum '[Ca2 Tl2 Ir4]'
_cell_volume [155.8442]
_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  2  0.0000  0.5000  0.0000  1
  Tl  Tl1  2  0.0000  0.0000  0.5000  1
  Ir  Ir2  4  0.2471  0.5000  0.7064  1
]