data_BaSc2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77
_cell_length_b   6.77
_cell_length_c   6.77
_cell_angle_alpha   149.28
_cell_angle_beta   129.03
_cell_angle_gamma   60.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Cd
_chemical_formula_sum   'Ba1 Sc2 Cd1'
_cell_volume   121.94
_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  0.84  1.0
  Sc  Sc2  1  0.0  0.91  0.33  1.0
  Sc  Sc3  1  0.79  0.0  0.51  1.0
  Cd  Cd1  1  0.0  0.0  0.0  1.0

data_BaSc2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   5.82
_cell_length_c   6.77
_cell_angle_alpha   115.48
_cell_angle_beta   105.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSc2Cd
_chemical_formula_sum   'Ba1 Sc2 Cd1'
_cell_volume   121.94
_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  0.84  0.84  1.0
  Sc  Sc1  1  0.0  0.51  0.72  1.0
  Sc  Sc2  1  0.09  0.41  0.41  1.0
  Cd  Cd3  1  0.0  0.0  0.0  1.0

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