data_TaNb2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   2.87
_cell_angle_alpha   99.76
_cell_angle_beta   99.76
_cell_angle_gamma   116.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNb2Ge
_chemical_formula_sum   'Ta1 Nb2 Ge1'
_cell_volume   69.86
_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  0.82  0.0  0.0  1.0
  Nb  Nb1  1  0.95  0.28  0.36  1.0
  Nb  Nb2  1  0.95  0.72  0.36  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_TaNb2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   116.53
_cell_angle_beta   99.76
_cell_angle_gamma   99.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNb2Ge
_chemical_formula_sum   'Ta1 Nb2 Ge1'
_cell_volume   69.86
_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  0.82  0.0  1.0
  Nb  Nb1  1  0.36  0.95  0.72  1.0
  Nb  Nb2  1  0.36  0.95  0.28  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

Ta Nb Nb Ge
Ta Nb Nb Ge 0 3 + o o 0 1 o o o 0 2 o - o 1 2 o o o 2 3 + + o 2 3 + + + 