data_Mg2ZnSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   6.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZnSe3
_chemical_formula_sum   'Mg4 Zn2 Se6'
_cell_volume   267.85
_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  0.39  0.96  0.37  1.0
  Mg  Mg1  1  0.0  0.91  0.0  1.0
  Mg  Mg2  1  0.0  0.91  0.37  1.0
  Mg  Mg3  1  0.39  0.96  0.0  1.0
  Zn  Zn10  1  0.0  0.0  0.68  1.0
  Zn  Zn11  1  0.0  0.0  0.05  1.0
  Se  Se4  1  0.38  0.0  0.68  1.0
  Se  Se5  1  0.4  0.0  0.05  1.0
  Se  Se6  1  0.81  0.79  0.68  1.0
  Se  Se7  1  0.8  0.08  0.05  1.0
  Se  Se8  1  0.2  0.08  0.68  1.0
  Se  Se9  1  0.19  0.79  0.05  1.0

data_Mg2ZnSe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.74
_cell_length_b   6.78
_cell_length_c   6.78
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZnSe3
_chemical_formula_sum   'Mg4 Zn2 Se6'
_cell_volume   267.85
_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  0.91  1.0
  Mg  Mg1  1  0.0  0.39  0.96  1.0
  Mg  Mg2  1  0.37  -0.0  0.91  1.0
  Mg  Mg3  1  0.37  0.39  0.96  1.0
  Zn  Zn4  1  0.05  0.0  0.0  1.0
  Zn  Zn5  1  0.68  0.0  0.0  1.0
  Se  Se6  1  0.05  0.19  0.79  1.0
  Se  Se7  1  0.05  0.4  0.0  1.0
  Se  Se8  1  0.05  0.8  0.08  1.0
  Se  Se9  1  0.68  0.2  0.08  1.0
  Se  Se10  1  0.68  0.38  0.0  1.0
  Se  Se11  1  0.68  0.81  0.79  1.0

Mg Mg Mg Mg Zn Zn Se Se Se Se Se Se