data_Mg3Zn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   11.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Zn2Se
_chemical_formula_sum   'Mg6 Zn4 Se2'
_cell_volume   242.4
_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  0.45  0.43  0.3  1.0
  Mg  Mg1  1  0.45  0.57  0.07  1.0
  Mg  Mg2  1  0.45  0.57  0.23  1.0
  Mg  Mg3  1  0.45  0.43  0.46  1.0
  Mg  Mg4  1  0.0  0.0  0.0  1.0
  Mg  Mg5  1  0.0  0.0  0.77  1.0
  Zn  Zn8  1  0.45  0.41  0.27  1.0
  Zn  Zn9  1  0.45  0.59  0.5  1.0
  Zn  Zn10  1  0.45  0.59  0.27  1.0
  Zn  Zn11  1  0.45  0.41  0.04  1.0
  Se  Se6  1  0.45  0.86  0.88  1.0
  Se  Se7  1  0.45  0.14  0.65  1.0

data_Mg3Zn2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.91
_cell_length_b   4.93
_cell_length_c   11.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Zn2Se
_chemical_formula_sum   'Mg6 Zn4 Se2'
_cell_volume   242.4
_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  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.77  1.0
  Mg  Mg2  1  0.43  0.88  0.07  1.0
  Mg  Mg3  1  0.43  0.88  0.23  1.0
  Mg  Mg4  1  0.57  0.03  0.3  1.0
  Mg  Mg5  1  0.57  0.03  0.46  1.0
  Zn  Zn6  1  0.41  0.87  0.27  1.0
  Zn  Zn7  1  0.41  0.87  0.5  1.0
  Zn  Zn8  1  0.59  0.04  0.04  1.0
  Zn  Zn9  1  0.59  0.04  0.27  1.0
  Se  Se10  1  0.14  0.6  0.88  1.0
  Se  Se11  1  0.86  0.31  0.65  1.0

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