data_BaC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   6.0
_cell_length_c   4.14
_cell_angle_alpha   90.0
_cell_angle_beta   96.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaC
_chemical_formula_sum   'Ba2 C2'
_cell_volume   100.09
_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  0.5  0.5  0.98  1.0
  Ba  Ba1  1  0.07  0.5  0.13  1.0
  C  C2  1  0.67  0.5  0.89  1.0
  C  C3  1  0.9  0.5  0.22  1.0

data_BaC
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   4.05
_cell_length_b   6.0
_cell_length_c   4.14
_cell_angle_alpha   90.0
_cell_angle_beta   96.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   BaC
_chemical_formula_sum   'Ba2 C2'
_cell_volume   100.09
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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  0.21  0.5  0.93  1.0
  C  C1  2  0.38  0.5  0.84  1.0

Ba Ba C C
Ba Ba C C 0 2 o o o 1 3 - o o 