data_MgZnSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZnSe
_chemical_formula_sum   'Mg2 Zn2 Se2'
_cell_volume   121.37
_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
  Mg  Mg0  1  0.0  0.97  0.33  1.0
  Mg  Mg1  1  0.57  0.48  0.98  1.0
  Zn  Zn4  1  0.0  0.0  0.0  1.0
  Zn  Zn5  1  0.0  0.0  0.65  1.0
  Se  Se2  1  0.0  0.97  0.98  1.0
  Se  Se3  1  0.57  0.48  0.33  1.0

data_MgZnSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZnSe
_chemical_formula_sum   'Mg2 Zn2 Se2'
_cell_volume   121.37
_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
  Mg  Mg0  1  0.0  0.97  0.33  1.0
  Mg  Mg1  1  0.57  0.48  0.98  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.0  0.65  1.0
  Se  Se4  1  0.0  0.97  0.98  1.0
  Se  Se5  1  0.57  0.48  0.33  1.0

Mg Mg Zn Zn Se Se
Mg Mg Zn Zn Se Se 0 2 o + o 0 3 o + o 0 4 o o - 1 5 o o + 2 4 o - - 2 3 o o - 3 4 o - o 