data_[Ta1As1Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  As  2.1800  1.1500  0.6600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [2.8789]
_cell_length_b [4.2270]
_cell_length_c [5.3497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5895]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [TaAsIr2]
_chemical_formula_sum '[Ta1 As1 Ir2]'
_cell_volume [62.7067]
_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
[
  Ta  Ta0  1  0.5000  0.5000  0.0000  1
  As  As1  1  0.5000  0.5000  0.5000  1
  Ir  Ir2  2  0.1345  0.0000  0.2570  1
]