data_[Mn2Zn12Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Zn  1.6500  1.3500  0.8800
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [2.7373]
_cell_length_b [4.2550]
_cell_length_c [19.8266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Mn2Zn12Ir]
_chemical_formula_sum '[Mn2 Zn12 Ir1]'
_cell_volume [230.9184]
_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  2  0.5000  0.5000  0.2509  1
  Zn  Zn1  2  0.0000  0.0000  0.1911  1
  Zn  Zn2  2  0.0000  0.0000  0.3137  1
  Zn  Zn3  2  0.0000  0.5000  0.1178  1
  Zn  Zn4  2  0.0000  0.5000  0.3859  1
  Zn  Zn5  2  0.5000  0.0000  0.0711  1
  Zn  Zn6  2  0.5000  0.0000  0.4361  1
  Ir  Ir7  1  0.5000  0.5000  0.0000  1
]