data_YTiBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43
_cell_length_b   7.43
_cell_length_c   7.43
_cell_angle_alpha   33.79
_cell_angle_beta   33.79
_cell_angle_gamma   33.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTiBi2
_chemical_formula_sum   'Y1 Ti1 Bi2'
_cell_volume   112.97
_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  0.5  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.42  1.0
  Bi  Bi1  1  0.0  0.0  0.57  1.0

data_YTiBi2
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   7.48
_cell_length_b   4.32
_cell_length_c   7.43
_cell_angle_alpha   90.0
_cell_angle_beta   109.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   YTiBi2
_chemical_formula_sum   'Y2 Ti2 Bi4'
_cell_volume   225.93
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.5  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  Bi  Bi2  4  0.0  0.0  0.42  1.0

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