data_[Tb2Zr1Sc6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.3504]
_cell_length_b [3.3504]
_cell_length_c [24.2601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Tb2ZrSc6]
_chemical_formula_sum '[Tb2 Zr1 Sc6]'
_cell_volume [235.8343]
_cell_formula_units_Z [1]
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  2  0.3333  0.6667  0.6744  1.0
  Zr  Zr1  1  0.0000  0.0000  0.0000  1.0
  Sc  Sc2  2  0.0000  0.0000  0.2103  1.0
  Sc  Sc3  2  0.0000  0.0000  0.4381  1.0
  Sc  Sc4  2  0.3333  0.6667  0.1037  1.0
]