data_Ba2CaSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.39
_cell_length_b   7.39
_cell_length_c   6.56
_cell_angle_alpha   111.96
_cell_angle_beta   111.96
_cell_angle_gamma   33.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaSc
_chemical_formula_sum   'Ba2 Ca1 Sc1'
_cell_volume   179.8
_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  0.24  0.0  0.29  1.0
  Ba  Ba1  1  0.55  0.0  0.35  1.0
  Ca  Ca2  1  0.42  0.0  0.98  1.0
  Sc  Sc3  1  0.19  0.0  0.44  1.0

data_Ba2CaSc
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   6.56
_cell_length_c   7.39
_cell_angle_alpha   111.96
_cell_angle_beta   106.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaSc
_chemical_formula_sum   'Ba2 Ca1 Sc1'
_cell_volume   179.8
_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  0.29  0.24  1.0
  Ba  Ba1  1  0.0  0.35  0.55  1.0
  Ca  Ca2  1  0.0  0.98  0.42  1.0
  Sc  Sc3  1  0.0  0.44  0.19  1.0

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