data_TiAgAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   137.09
_cell_angle_beta   126.09
_cell_angle_gamma   71.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAgAs2
_chemical_formula_sum   'Ti1 Ag1 As2'
_cell_volume   70.86
_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
  Ag  Ag0  1  0.0  0.0  0.13  1.0
  As  As1  1  0.0  0.3  0.17  1.0
  As  As2  1  0.86  0.0  0.96  1.0

data_TiAgAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   4.61
_cell_length_c   5.08
_cell_angle_alpha   116.95
_cell_angle_beta   111.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAgAs2
_chemical_formula_sum   'Ti1 Ag1 As2'
_cell_volume   70.86
_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
  Ag  Ag1  1  0.87  0.87  0.87  1.0
  As  As2  1  0.83  0.14  0.14  1.0
  As  As3  1  0.9  0.04  0.9  1.0

Ti Ag As As
Ti Ag As As 0 3 - o - 0 1 o o o 0 2 o o o 1 3 - o - 2 3 - o - 