data_TiGe2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   3.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGe2Pd
_chemical_formula_sum   'Ti1 Ge2 Pd1'
_cell_volume   63.43
_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  Ge0  1  0.6  0.61  0.54  1.0
  Ge  Ge1  1  0.6  0.39  0.54  1.0
  Pd  Pd2  1  0.19  0.0  0.0  1.0

data_TiGe2Pd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.08
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TiGe2Pd
_chemical_formula_sum   'Ti1 Ge2 Pd1'
_cell_volume   63.44
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.54  0.39  0.6  1.0
  Pd  Pd2  1  0.0  0.0  0.19  1.0

Ti Ge Ge Pd