data_CaSc2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   8.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Ga
_chemical_formula_sum   'Ca1 Sc2 Ga1'
_cell_volume   100.77
_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  0.72  1.0
  Sc  Sc2  1  0.0  0.0  0.39  1.0
  Sc  Sc3  1  0.7  0.7  0.87  1.0
  Ga  Ga1  1  0.7  0.7  0.79  1.0

data_CaSc2Ga
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   8.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaSc2Ga
_chemical_formula_sum   'Ca2 Sc4 Ga2'
_cell_volume   201.54
_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  0.72  1.0
  Sc  Sc1  2  0.0  0.0  0.39  1.0
  Sc  Sc2  2  0.2  0.5  0.87  1.0
  Ga  Ga3  2  0.2  0.5  0.79  1.0

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