data_[Er6Te8I1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [11.7417]
_cell_length_b [11.7417]
_cell_length_c [4.4212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Er6Te8I]
_chemical_formula_sum '[Er6 Te8 I1]'
_cell_volume [527.8706]
_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
[
  Er  Er0  6  0.1365  0.6568  0.2498  1
  Te  Te1  6  0.0464  0.3610  0.2488  1
  Te  Te2  2  0.3333  0.6667  0.7498  1
  I  I3  1  0.0000  0.0000  0.5000  1
]