data_[Mn2Al1Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Al  1.6100  1.2500  0.6750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.9561]
_cell_length_b [2.9561]
_cell_length_c [5.9184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Mn2AlIr]
_chemical_formula_sum '[Mn2 Al1 Ir1]'
_cell_volume [51.7166]
_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
[
  Mn  Mn0  1  0.0000  0.0000  0.0202  1
  Mn  Mn1  1  0.5000  0.5000  0.2392  1
  Al  Al2  1  0.0000  0.0000  0.4929  1
  Ir  Ir3  1  0.5000  0.5000  0.7476  1
]