data_[Tb21Mn3Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Mn  1.5500  1.4000  0.6483
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.8809]
_cell_length_b [14.8809]
_cell_length_c [10.3855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tb7MnBr12]
_chemical_formula_sum '[Tb21 Mn3 Br36]'
_cell_volume [1991.6500]
_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
[
  Tb  Tb0  18  0.0422  0.1619  0.3597  1.0
  Tb  Tb1  3  0.0000  0.0000  0.0000  1.0
  Mn  Mn2  3  0.0000  0.0000  0.5000  1.0
  Br  Br3  18  0.0231  0.5854  0.1582  1.0
  Br  Br4  18  0.0461  0.1705  0.8372  1.0
]