data_TaTiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   4.87
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   99.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTiAs2
_chemical_formula_sum   'Ta1 Ti1 As2'
_cell_volume   68.76
_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
  Ta  Ta2  1  0.03  0.44  0.56  1.0
  Ti  Ti3  1  0.1  0.0  0.97  1.0
  As  As0  1  0.91  0.44  0.26  1.0
  As  As1  1  0.22  0.0  0.27  1.0

data_TaTiAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.78
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTiAs2
_chemical_formula_sum   'Ta1 Ti1 As2'
_cell_volume   68.76
_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
  Ta  Ta0  1  0.97  0.44  0.56  1.0
  Ti  Ti1  1  0.9  0.03  0.0  1.0
  As  As2  1  0.09  0.74  0.56  1.0
  As  As3  1  0.78  0.73  0.0  1.0

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