data_CaGa2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   7.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGa2Cu
_chemical_formula_sum   'Ca1 Ga2 Cu1'
_cell_volume   72.96
_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
  Ga  Ga2  1  0.6  0.6  1.0  1.0
  Ga  Ga3  1  0.6  0.6  0.17  1.0
  Cu  Cu1  1  0.0  0.0  0.58  1.0

data_CaGa2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   7.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaGa2Cu
_chemical_formula_sum   'Ca2 Ga4 Cu2'
_cell_volume   145.92
_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
  Ga  Ga1  2  0.1  0.5  0.17  1.0
  Ga  Ga2  2  0.1  0.5  1.0  1.0
  Cu  Cu3  2  0.0  0.0  0.58  1.0

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