data_CaC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.51
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaC2
_chemical_formula_sum   'Ca4 C8'
_cell_volume   195.67
_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  Ca8  1  0.19  0.38  0.23  1.0
  Ca  Ca9  1  0.37  0.13  0.12  1.0
  Ca  Ca10  1  0.33  0.38  0.1  1.0
  Ca  Ca11  1  0.52  0.13  0.99  1.0
  C  C0  1  0.13  0.38  0.36  1.0
  C  C1  1  0.72  0.13  0.47  1.0
  C  C2  1  0.98  0.38  0.75  1.0
  C  C3  1  0.58  0.13  0.87  1.0
  C  C4  1  0.53  0.38  0.56  1.0
  C  C5  1  0.33  0.13  0.45  1.0
  C  C6  1  0.38  0.38  0.77  1.0
  C  C7  1  0.18  0.13  0.66  1.0

data_CaC2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.51
_cell_length_b   5.7
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaC2
_chemical_formula_sum   'Ca4 C8'
_cell_volume   195.67
_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  0.38  0.52  0.51  1.0
  Ca  Ca1  2  0.38  0.67  0.38  1.0
  C  C2  2  0.38  0.33  0.05  1.0
  C  C3  2  0.38  0.47  0.84  1.0
  C  C4  2  0.38  0.72  0.25  1.0
  C  C5  2  0.38  0.87  0.86  1.0

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