data_[Zn2Sn2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7863]
_cell_length_b [3.9821]
_cell_length_c [10.2344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4717]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZnSnSe3]
_chemical_formula_sum '[Zn2 Sn2 Se6]'
_cell_volume [267.7968]
_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
[
  Zn  Zn0  2  0.0681  0.7500  0.9158  1
  Sn  Sn1  2  0.2632  0.7500  0.5034  1
  Se  Se2  2  0.0268  0.2500  0.3456  1
  Se  Se3  2  0.2598  0.2500  0.0104  1
  Se  Se4  2  0.4769  0.2500  0.6639  1
]