data_[Tb4Zr4Sc12]
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 [C2/m]
_cell_length_a [16.9048]
_cell_length_b [4.6033]
_cell_length_c [6.6470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TbZrSc3]
_chemical_formula_sum '[Tb4 Zr4 Sc12]'
_cell_volume [507.5255]
_cell_formula_units_Z [4]
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  4  0.1021  0.5000  0.5549  1
  Zr  Zr1  4  0.2047  0.0000  0.8661  1
  Sc  Sc2  4  0.0017  0.0000  0.7572  1
  Sc  Sc3  4  0.1049  0.5000  0.0477  1
  Sc  Sc4  4  0.2024  0.0000  0.3398  1
]