data_[Tb12Cu42]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.1340]
_cell_length_b [5.1340]
_cell_length_c [37.1776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tb2Cu7]
_chemical_formula_sum '[Tb12 Cu42]'
_cell_volume [848.6492]
_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
[
  Tb  Tb0  6  0.0000  0.0000  0.0505  1
  Tb  Tb1  6  0.0000  0.0000  0.8524  1
  Cu  Cu2  18  0.0015  0.5008  0.8905  1
  Cu  Cu3  9  0.0000  0.5000  0.0000  1
  Cu  Cu4  6  0.0000  0.0000  0.3881  1
  Cu  Cu5  6  0.0000  0.0000  0.7217  1
  Cu  Cu6  3  -0.0000  -0.0000  0.5000  1
]