data_ZnFeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   4.05
_cell_length_c   4.05
_cell_angle_alpha   73.21
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFeSe2
_chemical_formula_sum   'Zn1 Fe1 Se2'
_cell_volume   80.79
_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  Zn3  1  0.57  0.0  0.21  1.0
  Fe  Fe0  1  0.0  0.0  0.94  1.0
  Se  Se1  1  0.57  0.0  0.67  1.0
  Se  Se2  1  0.0  0.0  0.44  1.0

data_ZnFeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFeSe2
_chemical_formula_sum   'Zn1 Fe1 Se2'
_cell_volume   80.79
_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  0.0  0.79  0.43  1.0
  Fe  Fe1  1  0.0  0.06  0.0  1.0
  Se  Se2  1  0.0  0.33  0.43  1.0
  Se  Se3  1  0.0  0.56  0.0  1.0

Zn Fe Se Se