data_SrZn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZn2Se
_chemical_formula_sum   'Sr1 Zn2 Se1'
_cell_volume   103.88
_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
  Sr  Sr1  1  0.97  0.97  0.66  1.0
  Zn  Zn2  1  0.0  0.0  0.83  1.0
  Zn  Zn3  1  0.97  0.97  0.08  1.0
  Se  Se0  1  0.0  0.0  0.45  1.0

data_SrZn2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrZn2Se
_chemical_formula_sum   'Sr2 Zn4 Se2'
_cell_volume   207.76
_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
  Sr  Sr0  2  0.47  0.5  0.66  1.0
  Zn  Zn1  2  0.0  0.0  0.83  1.0
  Zn  Zn2  2  0.47  0.5  0.08  1.0
  Se  Se3  2  0.0  0.0  0.45  1.0

Sr Zn Zn Se
Sr Zn Zn Se 0 1 + + o 0 3 + + o 1 2 - - + 