data_CaCrGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.42
_cell_length_c   6.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrGa2
_chemical_formula_sum   'Ca1 Cr1 Ga2'
_cell_volume   71.02
_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
  Cr  Cr1  1  0.0  0.0  0.34  1.0
  Ga  Ga2  1  0.56  0.71  0.62  1.0
  Ga  Ga3  1  0.56  0.71  0.06  1.0

data_CaCrGa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.42
_cell_length_c   6.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrGa2
_chemical_formula_sum   'Ca1 Cr1 Ga2'
_cell_volume   71.02
_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
  Cr  Cr1  1  0.0  0.0  0.34  1.0
  Ga  Ga2  1  0.56  0.71  0.06  1.0
  Ga  Ga3  1  0.56  0.71  0.62  1.0

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