data_BaC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   6.11
_cell_angle_alpha   101.32
_cell_angle_beta   101.32
_cell_angle_gamma   29.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaC2
_chemical_formula_sum   'Ba2 C4'
_cell_volume   91.67
_cell_formula_units_Z   2
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  0.14  0.0  0.32  1.0
  Ba  Ba1  1  0.39  0.0  0.66  1.0
  C  C2  1  0.04  0.0  0.43  1.0
  C  C3  1  0.2  0.0  0.84  1.0
  C  C4  1  0.49  0.0  0.56  1.0
  C  C5  1  0.34  0.0  0.15  1.0

data_BaC2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.84
_cell_length_b   5.57
_cell_length_c   6.11
_cell_angle_alpha   101.32
_cell_angle_beta   90.0
_cell_angle_gamma   104.79
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaC2
_chemical_formula_sum   'Ba2 C4'
_cell_volume   91.67
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.37  0.33  1.0
  C  C1  2  0.0  0.28  0.44  1.0
  C  C2  2  0.0  0.43  0.84  1.0

Ba Ba C C C C