data_CaMgGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48
_cell_length_b   3.48
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgGa2
_chemical_formula_sum   'Ca1 Mg1 Ga2'
_cell_volume   86.3
_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  0.56  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.74  0.74  0.59  1.0
  Ga  Ga2  1  0.74  0.74  0.52  1.0

data_CaMgGa2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   7.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaMgGa2
_chemical_formula_sum   'Ca2 Mg2 Ga4'
_cell_volume   172.6
_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  0.56  1.0
  Mg  Mg1  2  0.0  0.0  0.0  1.0
  Ga  Ga2  2  0.24  0.5  0.52  1.0
  Ga  Ga3  2  0.24  0.5  0.59  1.0

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