data_[Er3S1Br7]
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 [P3m1]
_cell_length_a [8.1464]
_cell_length_b [8.1464]
_cell_length_c [7.0148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Er3SBr7]
_chemical_formula_sum '[Er3 S1 Br7]'
_cell_volume [403.1605]
_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  0.1591  0.3182  0.7734  1.0
  S  S1  1  0.0000  0.0000  0.5818  1.0
  Br  Br2  3  0.0121  0.5060  0.5608  1.0
  Br  Br3  3  0.3246  0.1623  0.0073  1.0
  Br  Br4  1  0.3333  0.6667  0.0088  1.0
]