data_TiCrGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   133.93
_cell_angle_beta   133.93
_cell_angle_gamma   67.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCrGa2
_chemical_formula_sum   'Ti1 Cr1 Ga2'
_cell_volume   57.43
_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  0.0  0.0  0.02  1.0
  Ga  Ga1  1  0.0  0.89  0.01  1.0
  Ga  Ga2  1  0.89  0.0  0.01  1.0

data_TiCrGa2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   4.83
_cell_angle_alpha   90.0
_cell_angle_beta   123.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiCrGa2
_chemical_formula_sum   'Ti2 Cr2 Ga4'
_cell_volume   114.86
_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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Cr  Cr1  2  0.0  0.0  0.02  1.0
  Ga  Ga2  4  0.06  0.06  0.12  1.0

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