data_BaCa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.53
_cell_length_b   7.53
_cell_length_c   12.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2
_chemical_formula_sum   'Ba4 Ca8'
_cell_volume   616.43
_cell_formula_units_Z   4
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  0.76  0.17  0.07  1.0
  Ba  Ba1  1  0.0  0.35  0.79  1.0
  Ba  Ba2  1  0.0  0.35  0.48  1.0
  Ba  Ba3  1  0.76  0.17  0.76  1.0
  Ca  Ca4  1  0.0  0.0  0.28  1.0
  Ca  Ca5  1  0.0  0.0  0.0  1.0
  Ca  Ca6  1  0.87  0.43  0.42  1.0
  Ca  Ca7  1  0.89  0.09  0.14  1.0
  Ca  Ca8  1  0.13  0.43  0.42  1.0
  Ca  Ca9  1  0.0  0.19  0.42  1.0
  Ca  Ca10  1  0.76  0.33  0.14  1.0
  Ca  Ca11  1  0.64  0.09  0.14  1.0

data_BaCa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.53
_cell_length_b   7.53
_cell_length_c   12.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa2
_chemical_formula_sum   'Ba4 Ca8'
_cell_volume   616.43
_cell_formula_units_Z   4
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  0.35  0.48  1.0
  Ba  Ba1  1  0.0  0.35  0.79  1.0
  Ba  Ba2  1  0.76  0.17  0.07  1.0
  Ba  Ba3  1  0.76  0.17  0.76  1.0
  Ca  Ca4  1  0.0  0.0  0.0  1.0
  Ca  Ca5  1  0.0  0.0  0.28  1.0
  Ca  Ca6  1  0.0  0.19  0.42  1.0
  Ca  Ca7  1  0.13  0.43  0.42  1.0
  Ca  Ca8  1  0.64  0.09  0.14  1.0
  Ca  Ca9  1  0.76  0.33  0.14  1.0
  Ca  Ca10  1  0.87  0.43  0.42  1.0
  Ca  Ca11  1  0.89  0.09  0.14  1.0

Ba Ba Ba Ba Ca Ca Ca Ca Ca Ca Ca Ca
Ba Ba Ba Ba Ca Ca Ca Ca Ca Ca Ca Ca 0 11 o o o 0 7 o o o 0 10 o o o 1 3 - o o 2 8 o o o 2 6 - o o 2 9 o o o 4 7 - o o 4 9 o o o 5 7 - o o 6 8 + o o 7 11 o o o 8 9 o o o 10 11 o o o 