data_CaC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   6.42
_cell_length_c   3.87
_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   'Ca2 C4'
_cell_volume   98.08
_cell_formula_units_Z   2
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  Ca4  1  0.0  0.0  0.0  1.0
  Ca  Ca5  1  0.97  0.21  0.94  1.0
  C  C0  1  0.78  0.81  0.0  1.0
  C  C1  1  0.17  0.6  0.0  1.0
  C  C2  1  0.8  0.81  0.94  1.0
  C  C3  1  0.15  0.61  0.94  1.0

data_CaC2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.95
_cell_length_c   6.42
_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   'Ca2 C4'
_cell_volume   98.08
_cell_formula_units_Z   2
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  0.0  0.0  1.0
  Ca  Ca1  1  0.94  0.97  0.21  1.0
  C  C2  1  0.0  0.17  0.6  1.0
  C  C3  1  0.0  0.78  0.81  1.0
  C  C4  1  0.94  0.15  0.61  1.0
  C  C5  1  0.94  0.8  0.81  1.0

Ca Ca C C C C
Ca Ca C C C C 0 4 - - - 0 2 - - o 0 1 - o - 2 4 o o - 3 5 o o - 