data_YBiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   7.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBiSe2
_chemical_formula_sum   'Y1 Bi1 Se2'
_cell_volume   103.98
_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  0.14  1.0
  Bi  Bi0  1  0.65  0.0  0.57  1.0
  Se  Se1  1  0.0  0.0  0.05  1.0
  Se  Se2  1  0.65  0.0  0.84  1.0

data_YBiSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   7.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBiSe2
_chemical_formula_sum   'Y1 Bi1 Se2'
_cell_volume   103.98
_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  0.0  0.14  1.0
  Bi  Bi1  1  0.65  0.0  0.57  1.0
  Se  Se2  1  0.0  0.0  0.05  1.0
  Se  Se3  1  0.65  0.0  0.84  1.0

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