data_YGeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.68
_cell_length_c   3.71
_cell_angle_alpha   71.64
_cell_angle_beta   70.41
_cell_angle_gamma   37.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YGeSe
_chemical_formula_sum   'Y1 Ge1 Se1'
_cell_volume   69.69
_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
  Y  Y2  1  0.58  0.67  0.26  1.0
  Ge  Ge0  1  0.58  0.67  0.88  1.0
  Se  Se1  1  0.58  0.67  0.13  1.0

data_YGeSe
_symmetry_space_group_name_H-M   Imm2
_cell_length_a   3.71
_cell_length_b   10.13
_cell_length_c   3.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   44
_chemical_formula_structural   YGeSe
_chemical_formula_sum   'Y2 Ge2 Se2'
_cell_volume   139.46
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z+1/2'
  6  '-x+1/2, -y+1/2, z+1/2'
  7  '-x+1/2, y+1/2, z+1/2'
  8  'x+1/2, -y+1/2, z+1/2'
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
  Y  Y0  2  0.0  0.5  0.08  1.0
  Ge  Ge1  2  0.0  0.5  0.45  1.0
  Se  Se2  2  0.0  0.5  0.2  1.0

Y Ge Se
Y Ge Se 0 2 o o o 1 2 o o + 