data_[Er4Te4I4]
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 [P2_1/c]
_cell_length_a [7.8649]
_cell_length_b [8.5611]
_cell_length_c [7.5228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8344]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ErTeI]
_chemical_formula_sum '[Er4 Te4 I4]'
_cell_volume [473.4065]
_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
[
  Er  Er0  4  0.4896  0.1274  0.7665  1
  Te  Te1  4  0.2618  0.1251  0.0052  1
  I  I2  4  0.2543  0.6221  0.9857  1
]