data_TiAgAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   129.47
_cell_angle_beta   129.47
_cell_angle_gamma   74.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAgAs2
_chemical_formula_sum   'Ti1 Ag1 As2'
_cell_volume   70.42
_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  0.95  1.0
  As  As1  1  0.0  0.11  0.97  1.0
  As  As2  1  0.11  0.0  0.97  1.0

data_TiAgAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   127.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiAgAs2
_chemical_formula_sum   'Ti2 Ag2 As4'
_cell_volume   140.84
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ag  Ag1  2  0.05  0.0  0.05  1.0
  As  As2  4  0.08  0.06  0.14  1.0

Ti Ag As As