data_Sc2IrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   4.04
_cell_length_c   5.66
_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   82.62
_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  0.06  1.0
  Sc  Sc3  1  0.81  0.02  0.85  1.0
  Ir  Ir1  1  0.81  0.02  0.96  1.0
  Br  Br0  1  0.0  0.0  0.29  1.0

data_Sc2IrBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   4.04
_cell_length_c   5.66
_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   82.62
_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  0.06  1.0
  Sc  Sc1  1  0.81  0.02  0.85  1.0
  Ir  Ir2  1  0.81  0.02  0.96  1.0
  Br  Br3  1  0.0  0.0  0.29  1.0

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