data_ScCuBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   9.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCuBi2
_chemical_formula_sum   'Sc1 Cu1 Bi2'
_cell_volume   100.74
_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
  Sc  Sc3  1  0.0  0.0  0.75  1.0
  Cu  Cu2  1  0.32  0.0  0.3  1.0
  Bi  Bi0  1  0.32  0.0  0.5  1.0
  Bi  Bi1  1  0.0  0.0  0.14  1.0

data_ScCuBi2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.32
_cell_length_b   3.32
_cell_length_c   9.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ScCuBi2
_chemical_formula_sum   'Sc1 Cu1 Bi2'
_cell_volume   100.77
_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
  Sc  Sc0  1  0.0  0.0  0.75  1.0
  Cu  Cu1  1  0.32  0.0  0.3  1.0
  Bi  Bi2  1  0.0  0.0  0.14  1.0
  Bi  Bi3  1  0.32  0.0  0.5  1.0

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