data_ScZnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   35.07
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZnSe2
_chemical_formula_sum   'Sc1 Zn1 Se2'
_cell_volume   81.3
_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
  Sc  Sc0  1  0.0  0.0  0.46  1.0
  Zn  Zn3  1  0.92  0.0  0.82  1.0
  Se  Se1  1  0.0  0.0  0.32  1.0
  Se  Se2  1  0.92  0.0  0.33  1.0

data_ScZnSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.84
_cell_length_c   6.07
_cell_angle_alpha   90.0
_cell_angle_beta   107.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScZnSe2
_chemical_formula_sum   'Sc1 Zn1 Se2'
_cell_volume   81.3
_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
  Sc  Sc0  1  0.54  0.0  0.54  1.0
  Zn  Zn1  1  0.18  0.92  0.18  1.0
  Se  Se2  1  0.67  0.92  0.67  1.0
  Se  Se3  1  0.68  0.0  0.68  1.0

Sc Zn Se Se
Sc Zn Se Se 0 3 - o o 0 2 o o o 0 1 - o o 2 3 - o o 