data_[Tb12Zr3Se15]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0442]
_cell_length_b [4.0442]
_cell_length_c [49.8430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tb4ZrSe5]
_chemical_formula_sum '[Tb12 Zr3 Se15]'
_cell_volume [706.0011]
_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  6  0.0000  0.0000  0.1030  1.0
  Tb  Tb1  6  0.0000  0.0000  0.2996  1.0
  Zr  Zr2  3  -0.0000  -0.0000  0.5000  1.0
  Se  Se3  6  0.0000  0.0000  0.1971  1.0
  Se  Se4  6  0.0000  0.0000  0.4019  1.0
  Se  Se5  3  0.0000  0.0000  0.0000  1.0
]