data_YBiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64
_cell_length_b   3.68
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   93.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBiSe2
_chemical_formula_sum   'Y1 Bi1 Se2'
_cell_volume   107.53
_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  0.0  1.0
  Bi  Bi0  1  0.58  0.0  0.01  1.0
  Se  Se1  1  0.36  0.84  0.45  1.0
  Se  Se2  1  0.8  0.84  0.56  1.0

data_YBiSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   3.68
_cell_length_c   8.03
_cell_angle_alpha   90.0
_cell_angle_beta   93.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBiSe2
_chemical_formula_sum   'Y1 Bi1 Se2'
_cell_volume   107.53
_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  0.0  1.0
  Bi  Bi1  1  0.58  0.0  0.01  1.0
  Se  Se2  1  0.36  0.84  0.45  1.0
  Se  Se3  1  0.8  0.84  0.56  1.0

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