data_[Zn2Si1Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.7450]
_cell_length_b [2.7450]
_cell_length_c [9.4727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Zn2SiSe]
_chemical_formula_sum '[Zn2 Si1 Se1]'
_cell_volume [71.3777]
_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
[
  Zn  Zn0  1  0.0000  0.0000  0.0093  1
  Zn  Zn1  1  0.5000  0.5000  0.2157  1
  Si  Si2  1  0.5000  0.5000  0.8005  1
  Se  Se3  1  0.0000  0.0000  0.4745  1
]