data_CaC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.2
_cell_length_b   5.86
_cell_length_c   5.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaC3
_chemical_formula_sum   'Ca4 C12'
_cell_volume   189.04
_cell_formula_units_Z   4
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
  Ca  Ca12  1  0.33  0.47  0.87  1.0
  Ca  Ca13  1  0.77  0.4  0.47  1.0
  Ca  Ca14  1  0.43  0.47  0.73  1.0
  Ca  Ca15  1  0.87  0.4  0.33  1.0
  C  C0  1  0.28  0.47  0.59  1.0
  C  C1  1  0.83  0.4  0.99  1.0
  C  C2  1  0.38  0.47  0.21  1.0
  C  C3  1  0.93  0.4  0.61  1.0
  C  C4  1  0.77  0.27  0.77  1.0
  C  C5  1  0.34  0.6  0.37  1.0
  C  C6  1  0.87  0.53  0.83  1.0
  C  C7  1  0.44  0.33  0.43  1.0
  C  C8  1  0.44  0.6  0.43  1.0
  C  C9  1  0.87  0.27  0.83  1.0
  C  C10  1  0.34  0.33  0.37  1.0
  C  C11  1  0.77  0.53  0.77  1.0

data_CaC3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.2
_cell_length_b   5.86
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaC3
_chemical_formula_sum   'Ca4 C12'
_cell_volume   189.04
_cell_formula_units_Z   4
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
  Ca  Ca0  2  0.13  0.53  0.83  1.0
  Ca  Ca1  2  0.27  0.53  0.73  1.0
  C  C2  2  0.01  0.47  0.33  1.0
  C  C3  2  0.17  0.6  0.16  1.0
  C  C4  2  0.17  0.33  0.16  1.0
  C  C5  2  0.23  0.33  0.27  1.0
  C  C6  2  0.23  0.6  0.27  1.0
  C  C7  2  0.39  0.47  0.22  1.0

Ca Ca Ca Ca C C C C C C C C C C C C