data_BaCa2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33
_cell_length_b   7.33
_cell_length_c   6.27
_cell_angle_alpha   114.35
_cell_angle_beta   114.35
_cell_angle_gamma   32.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Sc
_chemical_formula_sum   'Ba1 Ca2 Sc1'
_cell_volume   165.18
_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
  Ba  Ba0  1  0.68  0.0  0.83  1.0
  Ca  Ca1  1  0.53  0.0  0.2  1.0
  Ca  Ca2  1  0.83  0.0  0.46  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0

data_BaCa2Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   6.27
_cell_length_c   7.33
_cell_angle_alpha   114.35
_cell_angle_beta   106.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2Sc
_chemical_formula_sum   'Ba1 Ca2 Sc1'
_cell_volume   165.18
_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
  Ba  Ba0  1  0.0  0.83  0.68  1.0
  Ca  Ca1  1  0.0  0.2  0.53  1.0
  Ca  Ca2  1  0.0  0.46  0.83  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0

Ba Ca Ca Sc
Ba Ca Ca Sc 0 3 + o + 1 2 o o o 