data_[Er1In1Sn1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [7.5259]
_cell_length_b [7.5259]
_cell_length_c [7.1149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [ErInSnBr6]
_chemical_formula_sum '[Er1 In1 Sn1 Br6]'
_cell_volume [348.9892]
_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  0.6667  0.3333  0.5000  1.0
  In  In1  1  0.0000  0.0000  0.0000  1.0
  Sn  Sn2  1  0.3333  0.6667  0.5000  1.0
  Br  Br3  6  0.3748  0.0211  0.7275  1.0
]