data_[Er3Se1I7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [8.6112]
_cell_length_b [8.6112]
_cell_length_c [7.6754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Er3SeI7]
_chemical_formula_sum '[Er3 Se1 I7]'
_cell_volume [492.9012]
_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  3  0.0176  0.5088  0.2274  1.0
  Se  Se1  1  0.3333  0.6667  0.4141  1.0
  I  I2  3  0.1684  0.3369  0.9885  1.0
  I  I3  3  0.3391  0.1696  0.4438  1.0
  I  I4  1  0.6667  0.3333  0.9916  1.0
]