data_[Zr6Mn45Fe6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Mn  1.5500  1.4000  0.6483
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.1529]
_cell_length_b [8.1529]
_cell_length_c [12.0844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zr2Mn15Fe2]
_chemical_formula_sum '[Zr6 Mn45 Fe6]'
_cell_volume [695.6384]
_cell_formula_units_Z [3]
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
[
  Zr  Zr0  6  0.0000  0.0000  0.3452  1.0
  Mn  Mn1  18  0.0000  0.2935  0.0000  1.0
  Mn  Mn2  18  0.0008  0.5004  0.1557  1.0
  Mn  Mn3  9  0.0000  0.5000  0.5000  1.0
  Fe  Fe4  6  0.0000  0.0000  0.0968  1.0
]