data_[Sr1Ta2Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ta  1.5000  1.4500  0.8200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [2.9483]
_cell_length_b [3.8894]
_cell_length_c [7.8372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [SrTa2Ir]
_chemical_formula_sum '[Sr1 Ta2 Ir1]'
_cell_volume [89.8648]
_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
[
  Sr  Sr0  1  0.5000  0.5000  0.5000  1
  Ta  Ta1  2  0.0353  0.0000  0.8334  1
  Ir  Ir2  1  0.5000  0.5000  0.0000  1
]