data_CaC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.15
_cell_length_b   7.73
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaC
_chemical_formula_sum   'Ca12 C12'
_cell_volume   379.69
_cell_formula_units_Z   12
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  0.13  0.27  0.34  1.0
  Ca  Ca13  1  0.02  0.46  0.03  1.0
  Ca  Ca14  1  0.02  0.4  0.34  1.0
  Ca  Ca15  1  0.13  0.32  0.03  1.0
  Ca  Ca16  1  0.95  0.89  0.34  1.0
  Ca  Ca17  1  0.19  0.83  0.03  1.0
  Ca  Ca18  1  0.19  0.03  0.34  1.0
  Ca  Ca19  1  0.95  0.7  0.03  1.0
  Ca  Ca20  1  0.44  0.79  0.0  1.0
  Ca  Ca21  1  0.71  0.93  0.69  1.0
  Ca  Ca22  1  0.71  0.93  0.0  1.0
  Ca  Ca23  1  0.44  0.79  0.69  1.0
  C  C0  1  0.82  0.72  0.34  1.0
  C  C1  1  0.32  0.0  0.03  1.0
  C  C2  1  0.32  0.58  0.34  1.0
  C  C3  1  0.82  0.14  0.03  1.0
  C  C4  1  0.54  0.39  0.34  1.0
  C  C5  1  0.61  0.34  0.03  1.0
  C  C6  1  0.61  0.53  0.34  1.0
  C  C7  1  0.54  0.2  0.03  1.0
  C  C8  1  0.71  0.79  0.0  1.0
  C  C9  1  0.43  0.93  0.69  1.0
  C  C10  1  0.43  0.93  0.0  1.0
  C  C11  1  0.71  0.79  0.69  1.0

data_CaC
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.37
_cell_length_b   7.73
_cell_length_c   9.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaC
_chemical_formula_sum   'Ca12 C12'
_cell_volume   379.69
_cell_formula_units_Z   12
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  Ca0  1  0.0  0.21  0.56  1.0
  Ca  Ca1  1  0.0  0.07  0.29  1.0
  Ca  Ca2  1  0.31  0.07  0.29  1.0
  Ca  Ca3  1  0.31  0.21  0.56  1.0
  Ca  Ca4  1  0.66  0.11  0.05  1.0
  Ca  Ca5  1  0.66  0.6  0.98  1.0
  Ca  Ca6  1  0.66  0.73  0.87  1.0
  Ca  Ca7  1  0.66  0.97  0.81  1.0
  Ca  Ca8  1  0.97  0.17  0.81  1.0
  Ca  Ca9  1  0.97  0.3  0.05  1.0
  Ca  Ca10  1  0.97  0.54  0.98  1.0
  Ca  Ca11  1  0.97  0.68  0.87  1.0
  C  C12  1  0.0  0.07  0.57  1.0
  C  C13  1  0.0  0.21  0.29  1.0
  C  C14  1  0.31  0.07  0.57  1.0
  C  C15  1  0.31  0.21  0.29  1.0
  C  C16  1  0.66  0.28  0.18  1.0
  C  C17  1  0.66  0.42  0.68  1.0
  C  C18  1  0.66  0.47  0.39  1.0
  C  C19  1  0.66  0.61  0.46  1.0
  C  C20  1  0.97  0.66  0.39  1.0
  C  C21  1  0.97  0.8  0.46  1.0
  C  C22  1  0.97  0.86  0.18  1.0
  C  C23  1  0.97  1.0  0.68  1.0

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