data_ScBi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.43
_cell_length_c   8.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScBi2Ir
_chemical_formula_sum   'Sc1 Bi2 Ir1'
_cell_volume   97.99
_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  0.8  1.0
  Bi  Bi0  1  0.72  0.72  0.8  1.0
  Bi  Bi1  1  0.0  0.0  0.7  1.0
  Ir  Ir2  1  0.72  0.72  0.46  1.0

data_ScBi2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   8.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScBi2Ir
_chemical_formula_sum   'Sc2 Bi4 Ir2'
_cell_volume   195.98
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.8  1.0
  Bi  Bi1  2  0.0  0.0  0.7  1.0
  Bi  Bi2  2  0.22  0.5  0.8  1.0
  Ir  Ir3  2  0.22  0.5  0.46  1.0

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