data_[Zr2As1Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  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 [3.0842]
_cell_length_b [3.4515]
_cell_length_c [7.1545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4998]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Zr2AsIr]
_chemical_formula_sum '[Zr2 As1 Ir1]'
_cell_volume [75.3248]
_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
[
  Zr  Zr0  2  0.0632  0.0000  0.7436  1
  As  As1  1  0.5000  0.5000  0.0000  1
  Ir  Ir2  1  0.5000  0.5000  0.5000  1
]