data_Sr2ScBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.5
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   91.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ScBi
_chemical_formula_sum   'Sr2 Sc1 Bi1'
_cell_volume   137.93
_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  0.2  0.25  0.83  1.0
  Sr  Sr3  1  0.07  0.25  0.13  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.93  0.0  0.48  1.0

data_Sr2ScBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.4
_cell_length_b   4.5
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   91.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ScBi
_chemical_formula_sum   'Sr2 Sc1 Bi1'
_cell_volume   137.93
_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  Sr0  1  0.07  0.25  0.13  1.0
  Sr  Sr1  1  0.2  0.25  0.83  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.93  0.0  0.48  1.0

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