data_CaSc2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   6.23
_cell_angle_alpha   145.82
_cell_angle_beta   133.2
_cell_angle_gamma   59.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Ga
_chemical_formula_sum   'Ca1 Sc2 Ga1'
_cell_volume   98.32
_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  0.35  1.0
  Sc  Sc2  1  0.0  0.0  0.98  1.0
  Sc  Sc3  1  0.0  0.48  0.67  1.0
  Ga  Ga1  1  0.83  0.0  0.84  1.0

data_CaSc2Ga
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   4.95
_cell_length_c   6.23
_cell_angle_alpha   113.4
_cell_angle_beta   107.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Ga
_chemical_formula_sum   'Ca1 Sc2 Ga1'
_cell_volume   98.32
_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  0.35  0.35  1.0
  Sc  Sc1  1  0.0  0.98  0.98  1.0
  Sc  Sc2  1  0.52  0.19  0.19  1.0
  Ga  Ga3  1  0.0  0.84  0.01  1.0

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