data_TaGeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaGeCl2
_chemical_formula_sum   'Ta1 Ge1 Cl2'
_cell_volume   78.57
_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  0.31  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Cl  Cl0  1  0.51  0.51  0.82  1.0
  Cl  Cl1  1  0.51  0.51  0.79  1.0

data_TaGeCl2
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   TaGeCl2
_chemical_formula_sum   'Ta1 Ge1 Cl2'
_cell_volume   78.57
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  0.31  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.5  0.5  0.79  1.0
  Cl  Cl3  1  0.5  0.5  0.82  1.0

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