data_CaTaGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   7.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaGe2
_chemical_formula_sum   'Ca1 Ta1 Ge2'
_cell_volume   77.46
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.0  0.0  0.96  1.0
  Ge  Ge1  1  0.56  0.56  0.17  1.0
  Ge  Ge2  1  0.56  0.56  0.74  1.0

data_CaTaGe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   7.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTaGe2
_chemical_formula_sum   'Ca2 Ta2 Ge4'
_cell_volume   154.91
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Ta  Ta1  2  0.0  0.0  0.96  1.0
  Ge  Ge2  2  0.06  0.5  0.17  1.0
  Ge  Ge3  2  0.06  0.5  0.74  1.0

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