data_[Er3S1Cl7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  S  2.5800  1.0000  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [7.9116]
_cell_length_b [7.9116]
_cell_length_c [6.7190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Er3SCl7]
_chemical_formula_sum '[Er3 S1 Cl7]'
_cell_volume [364.2221]
_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  0.0125  0.5062  0.2238  1.0
  S  S1  1  0.3333  0.6667  0.4345  1.0
  Cl  Cl2  3  0.1753  0.3507  0.0023  1.0
  Cl  Cl3  3  0.3535  0.1768  0.4245  1.0
  Cl  Cl4  1  0.6667  0.3333  0.9986  1.0
]