data_ZrGeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   8.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGeSe
_chemical_formula_sum   'Zr2 Ge2 Se2'
_cell_volume   116.63
_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
  Zr  Zr4  1  0.0  0.87  0.2  1.0
  Zr  Zr5  1  0.87  0.0  0.16  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.87  0.87  0.0  1.0
  Se  Se2  1  0.0  0.87  0.18  1.0
  Se  Se3  1  0.87  0.0  0.18  1.0

data_ZrGeSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   8.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrGeSe
_chemical_formula_sum   'Zr4 Ge4 Se4'
_cell_volume   233.26
_cell_formula_units_Z   4
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
  Zr  Zr0  2  0.0  0.0  0.2  1.0
  Zr  Zr1  2  0.37  0.5  0.16  1.0
  Ge  Ge2  4  0.43  0.43  0.0  1.0
  Se  Se3  2  0.0  0.0  0.18  1.0
  Se  Se4  2  0.37  0.5  0.18  1.0

Zr Zr Ge Ge Se Se