data_CaScGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   6.35
_cell_angle_alpha   100.46
_cell_angle_beta   100.46
_cell_angle_gamma   41.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScGa2
_chemical_formula_sum   'Ca1 Sc1 Ga2'
_cell_volume   96.85
_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
  Sc  Sc3  1  0.91  0.0  0.11  1.0
  Ga  Ga1  1  0.35  0.0  0.35  1.0
  Ga  Ga2  1  0.47  0.0  0.88  1.0

data_CaScGa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.84
_cell_length_c   6.35
_cell_angle_alpha   100.46
_cell_angle_beta   90.0
_cell_angle_gamma   110.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScGa2
_chemical_formula_sum   'Ca1 Sc1 Ga2'
_cell_volume   96.85
_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
  Sc  Sc1  1  0.0  0.09  0.89  1.0
  Ga  Ga2  1  0.0  0.53  0.12  1.0
  Ga  Ga3  1  0.0  0.65  0.65  1.0

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