data_TiGeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.09
_cell_angle_alpha   98.3
_cell_angle_beta   98.3
_cell_angle_gamma   33.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGeAs2
_chemical_formula_sum   'Ti1 Ge1 As2'
_cell_volume   71.48
_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
  Ge  Ge2  1  0.45  0.0  0.51  1.0
  As  As0  1  0.04  0.0  0.94  1.0
  As  As1  1  0.86  0.0  0.09  1.0

data_TiGeAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   5.06
_cell_length_c   5.09
_cell_angle_alpha   98.3
_cell_angle_beta   90.0
_cell_angle_gamma   106.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGeAs2
_chemical_formula_sum   'Ti1 Ge1 As2'
_cell_volume   71.48
_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
  Ge  Ge1  1  0.0  0.55  0.49  1.0
  As  As2  1  0.0  0.14  0.91  1.0
  As  As3  1  0.0  0.96  0.06  1.0

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