data_MgZnSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   3.72
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZnSe
_chemical_formula_sum   'Mg2 Zn2 Se2'
_cell_volume   133.93
_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  0.16  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Zn  Zn4  1  0.75  0.0  0.42  1.0
  Zn  Zn5  1  0.58  0.0  0.27  1.0
  Se  Se2  1  0.58  0.86  0.24  1.0
  Se  Se3  1  0.75  0.86  0.45  1.0

data_MgZnSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   5.69
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZnSe
_chemical_formula_sum   'Mg2 Zn2 Se2'
_cell_volume   133.93
_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  -0.0  0.16  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.0  0.27  0.58  1.0
  Zn  Zn3  1  0.0  0.42  0.75  1.0
  Se  Se4  1  0.86  0.24  0.58  1.0
  Se  Se5  1  0.86  0.45  0.75  1.0

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