data_[Er1S4Br6]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7036]
_cell_length_b [7.9116]
_cell_length_c [8.5295]
_cell_angle_alpha [65.1838]
_cell_angle_beta [73.7504]
_cell_angle_gamma [70.0156]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Er(S2Br3)2]
_chemical_formula_sum '[Er1 S4 Br6]'
_cell_volume [380.9112]
_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  1  0.0000  0.0000  0.0000  1.0
  S  S1  2  0.2778  0.6118  0.5066  1.0
  S  S2  2  0.4341  0.3419  0.6507  1.0
  Br  Br3  2  0.0271  0.6092  0.1955  1.0
  Br  Br4  2  0.1846  0.0285  0.2419  1.0
  Br  Br5  2  0.3597  0.8993  0.7728  1.0
]