data_[Sn2As2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8869]
_cell_length_b [3.7320]
_cell_length_c [6.6115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5623]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SnAsSe4]
_chemical_formula_sum '[Sn2 As2 Se8]'
_cell_volume [334.0803]
_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
[
  Sn  Sn0  2  0.0000  0.5000  0.5000  1.0
  As  As1  2  0.0000  0.0000  0.0000  1.0
  Se  Se2  4  0.1167  0.5000  0.9496  1.0
  Se  Se3  4  0.1177  0.0000  0.4373  1.0
]