data_[Tb4Zr12]
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
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.6429]
_cell_length_b [11.4725]
_cell_length_c [5.2390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TbZr3]
_chemical_formula_sum '[Tb4 Zr12]'
_cell_volume [399.2726]
_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  0.0000  0.4135  0.2500  1
  Zr  Zr1  8  0.2415  0.1689  0.2500  1
  Zr  Zr2  4  0.0000  0.0824  0.7500  1
]