data_TiCrGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   135.81
_cell_angle_beta   135.81
_cell_angle_gamma   64.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCrGe2
_chemical_formula_sum   'Ti1 Cr1 Ge2'
_cell_volume   58.34
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.86  0.0  0.1  1.0
  Ge  Ge1  1  0.0  0.0  0.2  1.0
  Ge  Ge2  1  0.0  0.86  0.1  1.0

data_TiCrGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   4.96
_cell_angle_alpha   112.09
_cell_angle_beta   112.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCrGe2
_chemical_formula_sum   'Ti1 Cr1 Ge2'
_cell_volume   58.34
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.9  0.0  0.77  1.0
  Ge  Ge2  1  0.77  0.86  0.77  1.0
  Ge  Ge3  1  0.8  0.0  0.8  1.0

Ti Cr Ge Ge
Ti Cr Ge Ge 0 1 - o o 0 3 o - o 0 2 o o o 1 2 + o o 2 3 o - o 