data_[Nb2Sn2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.5454]
_cell_length_b [3.5478]
_cell_length_c [18.1715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NbSnS4]
_chemical_formula_sum '[Nb2 Sn2 S8]'
_cell_volume [808.7894]
_cell_formula_units_Z [2]
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
[
  Nb  Nb0  2  0.1070  0.7500  0.5038  1
  Sn  Sn1  2  0.3716  0.2500  0.4990  1
  S  S2  2  0.0408  0.2500  0.5873  1
  S  S3  2  0.1950  0.2500  0.4241  1
  S  S4  2  0.2769  0.7500  0.5790  1
  S  S5  2  0.4592  0.7500  0.4168  1
]