data_TiAs2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   10.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAs2Au
_chemical_formula_sum   'Ti1 As2 Au1'
_cell_volume   79.64
_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  0.0  1.0
  As  As0  1  0.76  0.0  0.01  1.0
  As  As1  1  0.76  0.0  0.43  1.0
  Au  Au2  1  0.0  0.0  0.22  1.0

data_TiAs2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   10.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAs2Au
_chemical_formula_sum   'Ti1 As2 Au1'
_cell_volume   79.64
_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  0.0  1.0
  As  As1  1  0.76  0.0  0.01  1.0
  As  As2  1  0.76  0.0  0.43  1.0
  Au  Au3  1  0.0  0.0  0.22  1.0

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