data_[Mn2Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [4.6046]
_cell_length_b [4.6046]
_cell_length_c [17.1742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [MnIr2]
_chemical_formula_sum '[Mn2 Ir4]'
_cell_volume [315.3516]
_cell_formula_units_Z [2]
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  2  0.3333  0.6667  0.5642  1
  Ir  Ir1  3  0.0000  0.6631  0.4376  1
  Ir  Ir2  1  0.0000  0.0000  0.5588  1
]