data_SrTiBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   10.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTiBi2
_chemical_formula_sum   'Sr1 Ti1 Bi2'
_cell_volume   123.67
_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
  Sr  Sr2  1  0.35  0.0  0.27  1.0
  Ti  Ti3  1  0.0  0.0  0.45  1.0
  Bi  Bi0  1  0.35  0.0  0.5  1.0
  Bi  Bi1  1  0.0  0.0  0.96  1.0

data_SrTiBi2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   10.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   SrTiBi2
_chemical_formula_sum   'Sr1 Ti1 Bi2'
_cell_volume   123.75
_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
  Sr  Sr0  1  0.35  0.0  0.27  1.0
  Ti  Ti1  1  0.0  0.0  0.45  1.0
  Bi  Bi2  1  0.0  0.0  0.96  1.0
  Bi  Bi3  1  0.35  0.0  0.5  1.0

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