data_[Ca2Sc2Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.7829]
_cell_length_b [2.9441]
_cell_length_c [4.9096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8757]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaScIr2]
_chemical_formula_sum '[Ca2 Sc2 Ir4]'
_cell_volume [150.6367]
_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  0.2274  0.5000  0.1928  1
  Sc  Sc1  2  0.0303  0.5000  0.5674  1
  Ir  Ir2  2  0.2747  0.0000  0.7165  1
  Ir  Ir3  2  0.4676  0.5000  0.0233  1
]