data_Sc2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   34.71
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AuBr
_chemical_formula_sum   'Sc2 Au1 Br1'
_cell_volume   84.25
_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  0.01  1.0
  Sc  Sc3  1  0.33  0.0  0.11  1.0
  Au  Au0  1  0.33  0.0  0.29  1.0
  Br  Br1  1  0.0  0.0  0.73  1.0

data_Sc2AuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.65
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   107.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AuBr
_chemical_formula_sum   'Sc2 Au1 Br1'
_cell_volume   84.25
_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  0.89  0.33  0.89  1.0
  Sc  Sc1  1  0.99  0.0  0.99  1.0
  Au  Au2  1  0.71  0.33  0.71  1.0
  Br  Br3  1  0.27  0.0  0.27  1.0

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