data_As2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   3.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As2AuBr
_chemical_formula_sum   'As2 Au1 Br1'
_cell_volume   82.48
_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
  As  As0  1  0.84  0.86  0.5  1.0
  As  As1  1  0.84  0.14  0.5  1.0
  Au  Au2  1  0.68  0.0  0.0  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

data_As2AuBr
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   3.0
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   As2AuBr
_chemical_formula_sum   'As2 Au1 Br1'
_cell_volume   82.49
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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
  As  As0  2  0.5  0.14  0.16  1.0
  Au  Au1  1  0.0  0.0  0.32  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

As As Au Br