data_[Sn1Bi4Se7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.2013]
_cell_length_b [4.2013]
_cell_length_c [24.2386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [SnBi4Se7]
_chemical_formula_sum '[Sn1 Bi4 Se7]'
_cell_volume [370.5073]
_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
[
  Sn  Sn0  1  0.0000  0.0000  0.0000  1.0
  Bi  Bi1  2  0.3333  0.6667  0.4199  1.0
  Bi  Bi2  2  0.3333  0.6667  0.1547  1.0
  Se  Se3  2  0.0000  0.0000  0.2187  1.0
  Se  Se4  2  0.3333  0.6667  0.9262  1.0
  Se  Se5  2  0.3333  0.6667  0.6445  1.0
  Se  Se6  1  0.0000  0.0000  0.5000  1.0
]