data_TiGe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   4.81
_cell_angle_alpha   97.57
_cell_angle_beta   97.57
_cell_angle_gamma   33.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGe2As
_chemical_formula_sum   'Ti1 Ge2 As1'
_cell_volume   69.92
_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  0.65  0.0  0.39  1.0
  Ge  Ge1  1  0.02  0.0  0.04  1.0
  Ge  Ge2  1  0.35  0.0  0.26  1.0
  As  As0  1  0.81  0.0  0.46  1.0

data_TiGe2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.81
_cell_length_c   5.16
_cell_angle_alpha   97.57
_cell_angle_beta   106.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGe2As
_chemical_formula_sum   'Ti1 Ge2 As1'
_cell_volume   69.92
_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  0.39  0.65  1.0
  Ge  Ge1  1  0.0  0.04  0.02  1.0
  Ge  Ge2  1  0.0  0.26  0.35  1.0
  As  As3  1  0.0  0.46  0.81  1.0

Ti Ge Ge As