data_BaC5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   2.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaC5
_chemical_formula_sum   'Ba1 C5'
_cell_volume   61.95
_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  0.0  0.0  1.0
  C  C1  1  0.53  0.46  0.0  1.0
  C  C2  1  0.0  0.92  0.0  1.0
  C  C3  1  0.73  0.19  0.4  1.0
  C  C4  1  0.27  0.19  0.4  1.0
  C  C5  1  0.53  0.0  0.4  1.0

data_BaC5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaC5
_chemical_formula_sum   'Ba1 C5'
_cell_volume   61.95
_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  0.0  0.0  1.0
  C  C1  1  0.0  0.0  0.92  1.0
  C  C2  1  0.0  0.53  0.46  1.0
  C  C3  1  0.4  0.27  0.19  1.0
  C  C4  1  0.4  0.53  0.0  1.0
  C  C5  1  0.4  0.73  0.19  1.0

Ba C C C C C