data_[Ca1Ta1Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ta  1.5000  1.4500  0.8200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.9028]
_cell_length_b [4.5795]
_cell_length_c [5.4410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [CaTaIr2]
_chemical_formula_sum '[Ca1 Ta1 Ir2]'
_cell_volume [72.3292]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.8026  1
  Ta  Ta1  1  0.0000  0.0000  0.4585  1
  Ir  Ir2  1  0.0000  0.0000  0.9341  1
  Ir  Ir3  1  0.5000  0.5000  0.3048  1
]