data_Sc2IrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2IrBr
_chemical_formula_sum   'Sc2 Ir1 Br1'
_cell_volume   91.23
_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  0.24  1.0
  Sc  Sc3  1  0.63  0.63  0.37  1.0
  Ir  Ir1  1  0.63  0.63  0.95  1.0
  Br  Br0  1  0.0  0.0  0.99  1.0

data_Sc2IrBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2IrBr
_chemical_formula_sum   'Sc4 Ir2 Br2'
_cell_volume   182.47
_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  0.24  1.0
  Sc  Sc1  2  0.13  0.5  0.37  1.0
  Ir  Ir2  2  0.13  0.5  0.95  1.0
  Br  Br3  2  0.0  0.0  0.99  1.0

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