data_Ca5C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92
_cell_length_b   6.92
_cell_length_c   8.09
_cell_angle_alpha   96.32
_cell_angle_beta   96.32
_cell_angle_gamma   30.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5C
_chemical_formula_sum   'Ca5 C1'
_cell_volume   196.2
_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
  Ca  Ca1  1  0.2  0.0  0.48  1.0
  Ca  Ca2  1  0.92  0.0  0.33  1.0
  Ca  Ca3  1  0.68  0.0  0.23  1.0
  Ca  Ca4  1  0.7  0.0  0.73  1.0
  Ca  Ca5  1  0.4  0.0  0.11  1.0
  C  C0  1  0.07  0.0  0.22  1.0

data_Ca5C
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   6.92
_cell_length_c   8.09
_cell_angle_alpha   96.32
_cell_angle_beta   90.0
_cell_angle_gamma   105.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5C
_chemical_formula_sum   'Ca5 C1'
_cell_volume   196.2
_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
  Ca  Ca0  1  0.0  0.08  0.67  1.0
  Ca  Ca1  1  0.0  0.3  0.27  1.0
  Ca  Ca2  1  0.0  0.32  0.77  1.0
  Ca  Ca3  1  0.0  0.6  0.89  1.0
  Ca  Ca4  1  0.0  0.8  0.52  1.0
  C  C5  1  0.0  0.93  0.78  1.0

Ca Ca Ca Ca Ca C
Ca5C crystallizes in the triclinic P1 space group. There are five inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to two equivalent Ca(4) and one C(1) atom. There is one shorter (3.84 Å) and one longer (4.21 Å) Ca(1)-Ca(4) bond length. The Ca(1)-C(1) bond length is 2.20 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one Ca(3), one Ca(4), and one C(1) atom. The Ca(2)-Ca(3) bond length is 1.79 Å. The Ca(2)-Ca(4) bond length is 3.79 Å. The Ca(2)-C(1) bond length is 1.43 Å. In the third Ca site, Ca(3) is bonded in a distorted linear geometry to one Ca(2), one Ca(5), and two equivalent Ca(4) atoms. The Ca(3)-Ca(5) bond length is 2.01 Å. There is one shorter (4.03 Å) and one longer (4.07 Å) Ca(3)-Ca(4) bond length. In the fourth Ca site, Ca(4) is bonded in a 8-coordinate geometry to one Ca(2), one Ca(5), two equivalent Ca(1), two equivalent Ca(3), and two equivalent Ca(4) atoms. The Ca(4)-Ca(5) bond length is 3.89 Å. Both Ca(4)-Ca(4) bond lengths are 3.66 Å. In the fifth Ca site, Ca(5) is bonded in a 2-coordinate geometry to one Ca(3), one Ca(4), and one C(1) atom. The Ca(5)-C(1) bond length is 2.53 Å. C(1) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(2), and one Ca(5) atom.