data_YBSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   142.7
_cell_angle_beta   122.49
_cell_angle_gamma   70.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBSe2
_chemical_formula_sum   'Y1 B1 Se2'
_cell_volume   72.76
_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  0.0  0.29  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.68  0.0  0.54  1.0
  Se  Se2  1  0.0  0.53  0.75  1.0

data_YBSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   5.05
_cell_length_c   5.25
_cell_angle_alpha   118.75
_cell_angle_beta   108.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBSe2
_chemical_formula_sum   'Y1 B1 Se2'
_cell_volume   72.76
_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  0.0  0.29  0.29  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.54  0.86  1.0
  Se  Se3  1  0.47  0.22  0.22  1.0

Y B Se Se
Y B Se Se 0 3 o o o 0 3 o - - 0 1 o o o 1 3 o - - 1 2 - o - 