data_[Mo1As1Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  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 [2.8327]
_cell_length_b [4.2076]
_cell_length_c [5.2627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2372]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [MoAsIr2]
_chemical_formula_sum '[Mo1 As1 Ir2]'
_cell_volume [60.5208]
_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
[
  Mo  Mo0  1  0.5000  0.5000  0.0000  1
  As  As1  1  0.5000  0.5000  0.5000  1
  Ir  Ir2  2  0.1302  0.0000  0.2552  1
]