data_ScAuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24
_cell_length_b   4.22
_cell_length_c   6.07
_cell_angle_alpha   90.0
_cell_angle_beta   107.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAuBr2
_chemical_formula_sum   'Sc1 Au1 Br2'
_cell_volume   103.46
_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  0.0  1.0
  Au  Au0  1  0.08  0.0  0.89  1.0
  Br  Br1  1  0.13  0.11  0.29  1.0
  Br  Br2  1  0.27  0.11  0.49  1.0

data_ScAuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.22
_cell_length_b   4.24
_cell_length_c   6.07
_cell_angle_alpha   107.67
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAuBr2
_chemical_formula_sum   'Sc1 Au1 Br2'
_cell_volume   103.46
_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
  Au  Au1  1  0.0  0.92  0.11  1.0
  Br  Br2  1  0.89  0.73  0.51  1.0
  Br  Br3  1  0.89  0.87  0.71  1.0

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