data_[Mn12Co33Ge15]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Co  1.8800  1.3500  0.7683
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0538]
_cell_length_b [4.0538]
_cell_length_c [49.5298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mn4Co11Ge5]
_chemical_formula_sum '[Mn12 Co33 Ge15]'
_cell_volume [704.8739]
_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
[
  Mn  Mn0  6  0.0000  0.0000  0.2000  1.0
  Mn  Mn1  6  0.0000  0.0000  0.3999  1.0
  Co  Co2  6  0.0000  0.0000  0.0498  1.0
  Co  Co3  6  0.0000  0.0000  0.1500  1.0
  Co  Co4  6  0.0000  0.0000  0.2500  1.0
  Co  Co5  6  0.0000  0.0000  0.3498  1.0
  Co  Co6  6  0.0000  0.0000  0.4500  1.0
  Co  Co7  3  0.0000  0.0000  0.0000  1.0
  Ge  Ge8  6  0.0000  0.0000  0.0999  1.0
  Ge  Ge9  6  0.0000  0.0000  0.3002  1.0
  Ge  Ge10  3  -0.0000  -0.0000  0.5000  1.0
]