data_[Sm3Te1Br7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Te  2.1000  1.4000  1.2933
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [8.6377]
_cell_length_b [8.6377]
_cell_length_c [7.1724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Sm3TeBr7]
_chemical_formula_sum '[Sm3 Te1 Br7]'
_cell_volume [463.4346]
_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
[
  Sm  Sm0  3  0.1624  0.8376  0.7808  1.0
  Te  Te1  1  0.0000  0.0000  0.5233  1.0
  Br  Br2  3  0.0187  0.5093  0.5721  1.0
  Br  Br3  3  0.3141  0.1571  0.0061  1.0
  Br  Br4  1  0.3333  0.6667  0.0146  1.0
]