data_[Tb4Cu4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1822]
_cell_length_b [4.1650]
_cell_length_c [12.2890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4756]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TbCuI]
_chemical_formula_sum '[Tb4 Cu4 I4]'
_cell_volume [361.4834]
_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  0.0617  0.5000  0.6527  1.0
  Cu  Cu1  4  0.1663  0.0000  0.4987  1.0
  I  I2  4  0.2181  0.5000  0.1719  1.0
]