data_[Mn4Cu2Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Cu  1.9000  1.3500  0.8200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.5975]
_cell_length_b [2.6835]
_cell_length_c [4.5134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4812]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mn2CuIr]
_chemical_formula_sum '[Mn4 Cu2 Ir2]'
_cell_volume [102.0455]
_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  0.2525  0.0000  0.7370  1
  Mn  Mn1  2  0.4996  0.5000  0.0126  1
  Cu  Cu2  2  0.0009  0.5000  0.5157  1
  Ir  Ir3  2  0.2469  0.5000  0.2347  1
]