data_Ba5C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.75
_cell_length_b   7.75
_cell_length_c   4.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba5C3
_chemical_formula_sum   'Ba5 C3'
_cell_volume   240.81
_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  0.09  0.0  0.0  1.0
  Ba  Ba1  1  0.04  0.71  0.0  1.0
  Ba  Ba2  1  0.04  0.29  0.0  1.0
  Ba  Ba3  1  0.57  0.0  0.24  1.0
  Ba  Ba4  1  0.61  0.0  0.24  1.0
  C  C5  1  0.0  0.0  0.0  1.0
  C  C6  1  0.09  0.92  0.24  1.0
  C  C7  1  0.09  0.08  0.24  1.0

data_Ba5C3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   7.75
_cell_length_c   7.75
_cell_angle_alpha   116.32
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba5C3
_chemical_formula_sum   'Ba5 C3'
_cell_volume   240.81
_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  0.04  0.29  1.0
  Ba  Ba1  1  -0.0  0.04  0.71  1.0
  Ba  Ba2  1  0.0  0.09  0.0  1.0
  Ba  Ba3  1  0.24  0.57  0.0  1.0
  Ba  Ba4  1  0.24  0.61  0.0  1.0
  C  C5  1  0.0  0.0  0.0  1.0
  C  C6  1  0.24  0.09  0.08  1.0
  C  C7  1  0.24  0.09  0.92  1.0

Ba Ba Ba Ba Ba C C C
Ba Ba Ba Ba Ba C C C 0 5 o o o 0 1 o - o 0 2 o o o 0 6 o - o 0 7 o o o 1 6 o o o 2 7 o o o 2 5 o o o 3 4 o o o 5 7 o o o 6 7 o + o 