data_[Th12Mn6Cu6Ge36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Mn  1.5500  1.4000  0.6483
  Cu  1.9000  1.3500  0.8200
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.2117]
_cell_length_b [6.2117]
_cell_length_c [35.3788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Th2MnCuGe6]
_chemical_formula_sum '[Th12 Mn6 Cu6 Ge36]'
_cell_volume [1182.2089]
_cell_formula_units_Z [6]
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
[
  Th  Th0  6  0.0000  0.0000  0.1096  1
  Th  Th1  6  0.0000  0.0000  0.2931  1
  Mn  Mn2  3  -0.0000  -0.0000  0.5000  1
  Mn  Mn3  3  0.0000  0.0000  0.0000  1
  Cu  Cu4  6  0.0000  0.0000  0.4286  1
  Ge  Ge5  18  0.0387  0.5193  0.2923  1
  Ge  Ge6  18  0.0604  0.5302  0.8676  1
]