data_TiGe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   3.95
_cell_angle_alpha   99.37
_cell_angle_beta   99.37
_cell_angle_gamma   30.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGe2As
_chemical_formula_sum   'Ti1 Ge2 As1'
_cell_volume   75.98
_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  Ge1  1  0.3  0.0  0.89  1.0
  Ge  Ge2  1  0.97  0.0  0.01  1.0
  As  As0  1  0.63  0.0  0.95  1.0

data_TiGe2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   3.95
_cell_length_c   6.19
_cell_angle_alpha   99.37
_cell_angle_beta   105.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGe2As
_chemical_formula_sum   'Ti1 Ge2 As1'
_cell_volume   75.98
_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  0.01  0.97  1.0
  Ge  Ge2  1  0.0  0.89  0.3  1.0
  As  As3  1  0.0  0.95  0.63  1.0

Ti Ge Ge As