data_Mg3Zn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.43
_cell_length_b   8.43
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   127.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Zn2Se
_chemical_formula_sum   'Mg6 Zn4 Se2'
_cell_volume   273.03
_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  0.22  0.59  0.2  1.0
  Mg  Mg1  1  0.29  0.41  0.61  1.0
  Mg  Mg2  1  0.29  0.59  0.2  1.0
  Mg  Mg3  1  0.22  0.41  0.61  1.0
  Mg  Mg4  1  0.76  0.53  0.2  1.0
  Mg  Mg5  1  0.76  0.47  0.61  1.0
  Zn  Zn8  1  0.54  0.0  0.41  1.0
  Zn  Zn9  1  0.97  0.0  0.0  1.0
  Zn  Zn10  1  0.97  0.0  0.41  1.0
  Zn  Zn11  1  0.54  0.0  0.0  1.0
  Se  Se6  1  0.76  0.52  0.2  1.0
  Se  Se7  1  0.76  0.48  0.61  1.0

data_Mg3Zn2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.81
_cell_length_b   7.51
_cell_length_c   8.43
_cell_angle_alpha   116.44
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Zn2Se
_chemical_formula_sum   'Mg6 Zn4 Se2'
_cell_volume   273.03
_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  0.2  0.41  0.63  1.0
  Mg  Mg1  1  0.2  0.41  0.7  1.0
  Mg  Mg2  1  0.2  0.47  0.23  1.0
  Mg  Mg3  1  0.61  0.53  0.28  1.0
  Mg  Mg4  1  0.61  0.59  0.81  1.0
  Mg  Mg5  1  0.61  0.59  0.88  1.0
  Zn  Zn6  1  0.0  0.0  0.97  1.0
  Zn  Zn7  1  0.0  0.0  0.54  1.0
  Zn  Zn8  1  0.41  0.0  0.54  1.0
  Zn  Zn9  1  0.41  0.0  0.97  1.0
  Se  Se10  1  0.2  0.48  0.24  1.0
  Se  Se11  1  0.61  0.52  0.27  1.0

Mg Mg Mg Mg Mg Mg Zn Zn Zn Zn Se Se
Mg Mg Mg Mg Mg Mg Zn Zn Zn Zn Se Se 0 2 o o o 1 3 o o o 4 10 o o o 5 11 o o o 6 9 o o o 7 8 o o o 