data_AsOsAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   126.72
_cell_angle_beta   126.72
_cell_angle_gamma   78.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsOsAu2
_chemical_formula_sum   'As1 Os1 Au2'
_cell_volume   67.55
_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  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.14  0.84  1.0
  Au  Au1  1  0.14  0.0  0.84  1.0
  Au  Au2  1  0.0  0.0  0.69  1.0

data_AsOsAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   4.77
_cell_angle_alpha   116.64
_cell_angle_beta   116.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsOsAu2
_chemical_formula_sum   'As1 Os1 Au2'
_cell_volume   67.55
_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  0.0  0.0  0.0  1.0
  Os  Os1  1  0.29  0.14  0.29  1.0
  Au  Au2  1  0.16  0.0  0.29  1.0
  Au  Au3  1  0.31  0.0  0.31  1.0

As Os Au Au
As Os Au Au 0 1 o o - 0 3 o o - 0 2 o o - 1 3 o o o 2 3 o o o 