data_Mg2ZnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.31
_cell_length_b   10.31
_cell_length_c   6.23
_cell_angle_alpha   97.71
_cell_angle_beta   97.71
_cell_angle_gamma   21.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZnSe2
_chemical_formula_sum   'Mg4 Zn2 Se4'
_cell_volume   235.05
_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  0.61  0.0  0.43  1.0
  Mg  Mg1  1  0.61  0.0  0.17  1.0
  Mg  Mg2  1  0.51  0.0  0.27  1.0
  Mg  Mg3  1  0.84  0.0  0.04  1.0
  Zn  Zn8  1  0.72  0.0  0.07  1.0
  Zn  Zn9  1  0.23  0.0  0.27  1.0
  Se  Se4  1  0.33  0.0  0.44  1.0
  Se  Se5  1  0.68  0.0  0.34  1.0
  Se  Se6  1  0.05  0.0  0.98  1.0
  Se  Se7  1  0.9  0.0  0.58  1.0

data_Mg2ZnSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   6.23
_cell_length_c   10.31
_cell_angle_alpha   97.71
_cell_angle_beta   100.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZnSe2
_chemical_formula_sum   'Mg4 Zn2 Se4'
_cell_volume   235.05
_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  0.04  0.84  1.0
  Mg  Mg1  1  0.0  0.17  0.61  1.0
  Mg  Mg2  1  0.0  0.27  0.51  1.0
  Mg  Mg3  1  0.0  0.43  0.61  1.0
  Zn  Zn4  1  0.0  0.07  0.72  1.0
  Zn  Zn5  1  0.0  0.27  0.23  1.0
  Se  Se6  1  0.0  0.34  0.68  1.0
  Se  Se7  1  0.0  0.44  0.33  1.0
  Se  Se8  1  0.0  0.58  0.9  1.0
  Se  Se9  1  0.0  0.98  0.05  1.0

Mg Mg Mg Mg Zn Zn Se Se Se Se