data_TiAsAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAsAu2
_chemical_formula_sum   'Ti1 As1 Au2'
_cell_volume   74.75
_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
  Ti  Ti3  1  0.0  0.0  0.64  1.0
  As  As0  1  0.87  0.0  0.74  1.0
  Au  Au1  1  0.0  0.0  0.93  1.0
  Au  Au2  1  0.87  0.0  0.65  1.0

data_TiAsAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAsAu2
_chemical_formula_sum   'Ti1 As1 Au2'
_cell_volume   74.75
_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
  Ti  Ti0  1  0.0  0.0  0.64  1.0
  As  As1  1  0.87  0.0  0.74  1.0
  Au  Au2  1  0.0  0.0  0.93  1.0
  Au  Au3  1  0.87  0.0  0.65  1.0

Ti As Au Au
Ti As Au Au 0 3 - o o 1 3 o o o 1 2 + o o 