data_YSeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.48
_cell_length_b   7.48
_cell_length_c   7.48
_cell_angle_alpha   153.23
_cell_angle_beta   140.56
_cell_angle_gamma   48.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSeCl2
_chemical_formula_sum   'Y1 Se1 Cl2'
_cell_volume   119.38
_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  Y3  1  0.0  0.52  0.51  1.0
  Se  Se2  1  0.0  0.0  0.05  1.0
  Cl  Cl0  1  0.0  0.0  0.32  1.0
  Cl  Cl1  1  0.73  0.0  0.43  1.0

data_YSeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   5.05
_cell_length_c   7.48
_cell_angle_alpha   109.72
_cell_angle_beta   103.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSeCl2
_chemical_formula_sum   'Y1 Se1 Cl2'
_cell_volume   119.38
_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  Y0  1  0.48  0.98  0.98  1.0
  Se  Se1  1  0.0  0.05  0.05  1.0
  Cl  Cl2  1  0.0  0.32  0.32  1.0
  Cl  Cl3  1  0.0  0.43  0.69  1.0

Y Se Cl Cl
Y Se Cl Cl 0 1 o + + 0 1 o o o 0 3 - + o 1 2 o o o 1 3 - o - 2 3 - o o 3 3 o + + 