data_YBi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   3.99
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   104.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBi2Se
_chemical_formula_sum   'Y1 Bi2 Se1'
_cell_volume   123.34
_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  0.31  1.0  0.48  1.0
  Bi  Bi0  1  0.62  0.0  0.18  1.0
  Bi  Bi1  1  0.55  1.0  0.91  1.0
  Se  Se2  1  0.24  0.0  0.99  1.0

data_YBi2Se
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.16
_cell_length_b   3.99
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   104.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   YBi2Se
_chemical_formula_sum   'Y1 Bi2 Se1'
_cell_volume   123.34
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.31  0.5  0.48  1.0
  Bi  Bi1  1  0.55  0.5  0.91  1.0
  Bi  Bi2  1  0.62  0.5  0.18  1.0
  Se  Se3  1  0.24  0.5  0.99  1.0

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