data_MgZn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn2Se
_chemical_formula_sum   'Mg1 Zn2 Se1'
_cell_volume   81.39
_cell_formula_units_Z   1
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  0.38  1.0
  Zn  Zn2  1  0.0  0.0  0.6  1.0
  Zn  Zn3  1  0.82  0.82  0.17  1.0
  Se  Se1  1  0.82  0.82  0.05  1.0

data_MgZn2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgZn2Se
_chemical_formula_sum   'Mg2 Zn4 Se2'
_cell_volume   162.79
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.38  1.0
  Zn  Zn1  2  0.0  0.0  0.6  1.0
  Zn  Zn2  2  0.32  0.5  0.17  1.0
  Se  Se3  2  0.32  0.5  0.05  1.0

Mg Zn Zn Se
Mg Zn Zn Se 0 1 o o o 2 3 o o o 