data_Ti2CrAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.17
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   94.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CrAu
_chemical_formula_sum   'Ti2 Cr1 Au1'
_cell_volume   61.68
_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  Ti2  1  0.36  0.59  0.38  1.0
  Ti  Ti3  1  0.28  0.59  0.89  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.77  0.0  0.14  1.0

data_Ti2CrAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.17
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   94.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CrAu
_chemical_formula_sum   'Ti2 Cr1 Au1'
_cell_volume   61.68
_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  0.28  0.59  0.89  1.0
  Ti  Ti1  1  0.36  0.59  0.38  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.77  0.0  0.14  1.0

Ti Ti Cr Au