data_BaCaSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.6
_cell_length_b   5.35
_cell_length_c   7.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaSc2
_chemical_formula_sum   'Ba1 Ca1 Sc2'
_cell_volume   139.46
_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  0.0  0.62  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.8  0.68  0.69  1.0
  Sc  Sc3  1  0.8  0.68  0.55  1.0

data_BaCaSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   5.35
_cell_length_c   7.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaSc2
_chemical_formula_sum   'Ba1 Ca1 Sc2'
_cell_volume   139.46
_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  0.0  0.62  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.8  0.68  0.55  1.0
  Sc  Sc3  1  0.8  0.68  0.69  1.0

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