data_BaC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71
_cell_length_b   7.71
_cell_length_c   7.71
_cell_angle_alpha   147.86
_cell_angle_beta   147.86
_cell_angle_gamma   46.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaC2
_chemical_formula_sum   'Ba2 C4'
_cell_volume   129.42
_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  0.0  0.13  0.55  1.0
  Ba  Ba1  1  0.0  0.0  0.0  1.0
  C  C2  1  0.13  0.0  0.19  1.0
  C  C3  1  0.0  0.0  0.46  1.0
  C  C4  1  0.13  0.0  0.91  1.0
  C  C5  1  0.0  0.0  0.73  1.0

data_BaC2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   7.71
_cell_angle_alpha   106.07
_cell_angle_beta   106.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaC2
_chemical_formula_sum   'Ba2 C4'
_cell_volume   129.42
_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  0.0  0.0  0.0  1.0
  Ba  Ba1  1  0.41  0.55  0.41  1.0
  C  C2  1  0.19  0.05  0.05  1.0
  C  C3  1  0.46  0.46  0.46  1.0
  C  C4  1  0.73  0.73  0.73  1.0
  C  C5  1  0.91  0.78  0.78  1.0

Ba Ba C C C C