data_CaC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   8.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaC3
_chemical_formula_sum   'Ca4 C12'
_cell_volume   177.77
_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  Ca12  1  0.0  0.0  0.03  1.0
  Ca  Ca13  1  0.0  0.0  0.0  1.0
  Ca  Ca14  1  0.52  0.46  0.04  1.0
  Ca  Ca15  1  0.0  0.91  0.01  1.0
  C  C0  1  0.74  0.19  0.03  1.0
  C  C1  1  0.74  0.19  0.0  1.0
  C  C2  1  0.26  0.19  0.03  1.0
  C  C3  1  0.52  0.0  0.03  1.0
  C  C4  1  0.52  0.0  0.0  1.0
  C  C5  1  0.26  0.19  0.0  1.0
  C  C6  1  0.74  0.34  0.04  1.0
  C  C7  1  0.78  0.03  0.01  1.0
  C  C8  1  0.26  0.34  0.04  1.0
  C  C9  1  0.0  0.05  0.04  1.0
  C  C10  1  0.52  0.32  0.01  1.0
  C  C11  1  0.27  0.03  0.01  1.0

data_CaC3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   8.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaC3
_chemical_formula_sum   'Ca4 C12'
_cell_volume   177.77
_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  Ca0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.03  1.0
  Ca  Ca2  1  0.0  0.91  0.01  1.0
  Ca  Ca3  1  0.52  0.46  0.04  1.0
  C  C4  1  0.0  0.05  0.04  1.0
  C  C5  1  0.26  0.34  0.04  1.0
  C  C6  1  0.26  0.19  -0.0  1.0
  C  C7  1  0.26  0.19  0.03  1.0
  C  C8  1  0.27  0.03  0.01  1.0
  C  C9  1  0.52  0.0  0.0  1.0
  C  C10  1  0.52  0.0  0.03  1.0
  C  C11  1  0.52  0.32  0.01  1.0
  C  C12  1  0.74  0.19  -0.0  1.0
  C  C13  1  0.74  0.19  0.03  1.0
  C  C14  1  0.74  0.34  0.04  1.0
  C  C15  1  0.78  0.03  0.01  1.0

Ca Ca Ca Ca C C C C C C C C C C C C
Ca Ca Ca Ca C C C C C C C C C C C C 0 1 o o o 0 3 o - o 0 13 o o o 1 3 o - o 2 14 o o o 4 5 o o o 4 10 o o o 4 11 o o o 5 10 o o o 5 11 o o o 6 9 o o o 6 12 o o o 6 15 o o o 7 8 o o o 9 12 o o o 9 15 o o o 11 13 + o o 