data_TiCuGeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   3.65
_cell_length_c   9.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuGeAs
_chemical_formula_sum   'Ti2 Cu2 Ge2 As2'
_cell_volume   123.12
_cell_formula_units_Z   2
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  Ti0  1  0.0  0.82  0.56  1.0
  Ti  Ti1  1  0.82  0.0  0.7  1.0
  Cu  Cu2  1  0.82  0.82  0.0  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0
  Ge  Ge4  1  0.82  0.82  0.63  1.0
  Ge  Ge5  1  0.0  0.0  0.63  1.0
  As  As6  1  0.0  0.82  0.52  1.0
  As  As7  1  0.82  0.0  0.74  1.0

data_TiCuGeAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   9.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiCuGeAs
_chemical_formula_sum   'Ti4 Cu4 Ge4 As4'
_cell_volume   246.25
_cell_formula_units_Z   4
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
  Ti  Ti0  2  0.0  0.0  0.56  1.0
  Ti  Ti1  2  0.32  0.5  0.7  1.0
  Cu  Cu2  4  0.41  0.41  -0.0  1.0
  Ge  Ge3  4  0.41  0.41  0.63  1.0
  As  As4  2  0.0  0.0  0.52  1.0
  As  As5  2  0.32  0.5  0.74  1.0

Ti Ti Cu Cu Ge Ge As As
Ti Ti Cu Cu Ge Ge As As 0 6 o o o 0 4 - o o 0 5 o + o 1 7 o o o 1 4 o - o 1 5 + o o 2 3 + + o 4 5 + + o 