data_TaGe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   5.3
_cell_angle_alpha   106.25
_cell_angle_beta   106.25
_cell_angle_gamma   35.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaGe2Ir
_chemical_formula_sum   'Ta1 Ge2 Ir1'
_cell_volume   64.88
_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
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.96  0.0  0.78  1.0
  Ge  Ge1  1  0.38  0.0  0.28  1.0
  Ir  Ir2  1  0.67  0.0  0.53  1.0

data_TaGe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.68
_cell_length_c   5.3
_cell_angle_alpha   106.25
_cell_angle_beta   90.0
_cell_angle_gamma   107.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaGe2Ir
_chemical_formula_sum   'Ta1 Ge2 Ir1'
_cell_volume   64.88
_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
  Ta  Ta0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.0  0.04  0.22  1.0
  Ge  Ge2  1  0.0  0.62  0.72  1.0
  Ir  Ir3  1  0.0  0.33  0.47  1.0

Ta Ge Ge Ir
Ta Ge Ge Ir 0 1 - o - 1 3 o o o 2 3 o o o 