data_Sr2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   3.92
_cell_length_c   8.64
_cell_angle_alpha   90.0
_cell_angle_beta   98.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2AuBr
_chemical_formula_sum   'Sr2 Au1 Br1'
_cell_volume   134.18
_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  Sr2  1  0.35  0.96  0.47  1.0
  Sr  Sr3  1  0.42  0.96  0.09  1.0
  Au  Au0  1  0.38  0.0  0.28  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Sr2AuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   4.0
_cell_length_c   8.64
_cell_angle_alpha   98.23
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2AuBr
_chemical_formula_sum   'Sr2 Au1 Br1'
_cell_volume   134.18
_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  0.04  0.58  0.91  1.0
  Sr  Sr1  1  0.04  0.65  0.53  1.0
  Au  Au2  1  0.0  0.62  0.72  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Sr Sr Au Br