data_CaC5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96
_cell_length_b   6.96
_cell_length_c   3.68
_cell_angle_alpha   102.56
_cell_angle_beta   102.56
_cell_angle_gamma   21.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaC5
_chemical_formula_sum   'Ca1 C5'
_cell_volume   62.19
_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  Ca5  1  0.38  0.0  0.52  1.0
  C  C0  1  0.9  0.0  0.17  1.0
  C  C1  1  0.66  0.0  0.04  1.0
  C  C2  1  0.33  0.0  0.55  1.0
  C  C3  1  0.35  0.0  0.56  1.0
  C  C4  1  0.68  0.0  0.12  1.0

data_CaC5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.54
_cell_length_b   3.68
_cell_length_c   6.96
_cell_angle_alpha   102.56
_cell_angle_beta   100.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaC5
_chemical_formula_sum   'Ca1 C5'
_cell_volume   62.19
_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  0.52  0.38  1.0
  C  C1  1  0.0  0.04  0.66  1.0
  C  C2  1  0.0  0.12  0.68  1.0
  C  C3  1  0.0  0.17  0.9  1.0
  C  C4  1  0.0  0.55  0.33  1.0
  C  C5  1  0.0  0.56  0.35  1.0

Ca C C C C C