data_ZnTe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34
_cell_length_b   7.34
_cell_length_c   7.34
_cell_angle_alpha   32.51
_cell_angle_beta   32.51
_cell_angle_gamma   32.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnTe2Se
_chemical_formula_sum   'Zn1 Te2 Se1'
_cell_volume   101.39
_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  0.0  0.0  0.0  1.0
  Te  Te1  1  0.0  0.0  0.43  1.0
  Te  Te2  1  0.0  0.0  0.39  1.0
  Se  Se0  1  0.0  0.0  0.41  1.0

data_ZnTe2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.11
_cell_length_b   4.11
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   108.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnTe2Se
_chemical_formula_sum   'Zn2 Te4 Se2'
_cell_volume   202.78
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Te  Te1  2  0.0  0.0  0.57  1.0
  Te  Te2  2  0.0  0.0  0.61  1.0
  Se  Se3  2  0.0  0.0  0.59  1.0

Zn Te Te Se
Zn Te Te Se 0 3 o o o 0 2 o o o 0 1 o o o 1 3 o o o 2 3 o o o 