data_CaC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   103.86
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaC
_chemical_formula_sum   'Ca3 C3'
_cell_volume   109.07
_cell_formula_units_Z   3
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  Ca3  1  0.0  0.0  0.19  1.0
  Ca  Ca4  1  0.98  0.72  0.72  1.0
  Ca  Ca5  1  0.98  0.28  0.72  1.0
  C  C0  1  0.0  0.66  0.98  1.0
  C  C1  1  0.0  0.34  0.98  1.0
  C  C2  1  0.0  0.0  0.12  1.0

data_CaC
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   103.86
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaC
_chemical_formula_sum   'Ca3 C3'
_cell_volume   109.07
_cell_formula_units_Z   3
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  0.19  1.0
  Ca  Ca1  1  0.98  0.28  0.72  1.0
  Ca  Ca2  1  0.98  0.72  0.72  1.0
  C  C3  1  0.0  0.0  0.12  1.0
  C  C4  1  0.0  0.34  0.98  1.0
  C  C5  1  0.0  0.66  0.98  1.0

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