data_SrAu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   124.82
_cell_angle_beta   111.54
_cell_angle_gamma   93.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrAu2Br
_chemical_formula_sum   'Sr1 Au2 Br1'
_cell_volume   121.46
_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
  Sr  Sr3  1  0.0  0.12  0.89  1.0
  Au  Au0  1  0.0  0.0  0.6  1.0
  Au  Au1  1  0.57  0.0  0.2  1.0
  Br  Br2  1  0.0  0.0  0.9  1.0

data_SrAu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.13
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   68.46
_cell_angle_beta   62.41
_cell_angle_gamma   62.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrAu2Br
_chemical_formula_sum   'Sr1 Au2 Br1'
_cell_volume   121.46
_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
  Sr  Sr0  1  0.89  0.0  0.23  1.0
  Au  Au1  1  0.6  0.0  0.4  1.0
  Au  Au2  1  0.63  0.57  0.8  1.0
  Br  Br3  1  0.9  0.0  0.1  1.0

Sr Au Au Br