data_SrCu2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   4.56
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCu2Bi
_chemical_formula_sum   'Sr1 Cu2 Bi1'
_cell_volume   101.57
_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  Sr3  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.95  0.28  0.25  1.0
  Cu  Cu2  1  0.95  0.28  0.45  1.0
  Bi  Bi0  1  0.95  0.0  0.85  1.0

data_SrCu2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   4.56
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCu2Bi
_chemical_formula_sum   'Sr1 Cu2 Bi1'
_cell_volume   101.57
_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  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.95  0.28  0.25  1.0
  Cu  Cu2  1  0.95  0.28  0.45  1.0
  Bi  Bi3  1  0.95  0.0  0.85  1.0

Sr Cu Cu Bi
Sr Cu Cu Bi 0 3 - o - 1 2 o o o 