data_[Sn4P4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9595]
_cell_length_b [7.8951]
_cell_length_c [11.9939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3413]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnPSe3]
_chemical_formula_sum '[Sn4 P4 Se12]'
_cell_volume [544.1466]
_cell_formula_units_Z [4]
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  4  0.2492  0.1269  0.7131  1.0
  P  P1  4  0.3767  0.6029  0.9315  1.0
  Se  Se2  4  0.1220  0.0102  0.2320  1.0
  Se  Se3  4  0.2091  0.6942  0.0342  1.0
  Se  Se4  4  0.4005  0.1939  0.0622  1.0
]