data_Sc3Bi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Bi2
_chemical_formula_sum   'Sc3 Bi2'
_cell_volume   138.14
_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  Sc2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.52  0.46  0.63  1.0
  Sc  Sc4  1  0.0  0.91  0.63  1.0
  Bi  Bi0  1  0.52  0.46  0.46  1.0
  Bi  Bi1  1  0.0  0.91  0.8  1.0

data_Sc3Bi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Bi2
_chemical_formula_sum   'Sc3 Bi2'
_cell_volume   138.14
_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  Sc0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.91  0.63  1.0
  Sc  Sc2  1  0.52  0.46  0.63  1.0
  Bi  Bi3  1  0.0  0.91  0.8  1.0
  Bi  Bi4  1  0.52  0.46  0.46  1.0

Sc Sc Sc Bi Bi