data_Ca3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   15.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3C
_chemical_formula_sum   'Ca18 C6'
_cell_volume   604.09
_cell_formula_units_Z   6
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  Ca6  1  0.0  0.55  0.93  1.0
  Ca  Ca7  1  0.52  0.99  0.93  1.0
  Ca  Ca8  1  0.48  0.99  0.93  1.0
  Ca  Ca9  1  0.33  0.22  0.79  1.0
  Ca  Ca10  1  0.81  0.78  0.79  1.0
  Ca  Ca11  1  0.85  0.78  0.79  1.0
  Ca  Ca12  1  0.33  0.94  0.32  1.0
  Ca  Ca13  1  0.59  0.92  0.32  1.0
  Ca  Ca14  1  0.07  0.92  0.32  1.0
  Ca  Ca15  1  0.33  0.94  0.54  1.0
  Ca  Ca16  1  0.59  0.92  0.54  1.0
  Ca  Ca17  1  0.07  0.92  0.54  1.0
  Ca  Ca18  1  0.0  0.83  0.4  1.0
  Ca  Ca19  1  0.74  0.85  0.4  1.0
  Ca  Ca20  1  0.26  0.85  0.4  1.0
  Ca  Ca21  1  0.0  0.83  0.18  1.0
  Ca  Ca22  1  0.74  0.85  0.18  1.0
  Ca  Ca23  1  0.26  0.85  0.18  1.0
  C  C0  1  0.0  0.0  0.93  1.0
  C  C1  1  0.0  0.0  0.79  1.0
  C  C2  1  0.33  0.92  0.67  1.0
  C  C3  1  0.33  0.92  0.91  1.0
  C  C4  1  0.0  0.85  0.81  1.0
  C  C5  1  0.0  0.85  0.05  1.0

data_Ca3C
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   15.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3C
_chemical_formula_sum   'Ca18 C6'
_cell_volume   604.09
_cell_formula_units_Z   6
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  0.55  0.93  1.0
  Ca  Ca1  1  0.0  0.83  0.18  1.0
  Ca  Ca2  1  0.0  0.83  0.4  1.0
  Ca  Ca3  1  0.07  0.92  0.32  1.0
  Ca  Ca4  1  0.07  0.92  0.54  1.0
  Ca  Ca5  1  0.26  0.85  0.18  1.0
  Ca  Ca6  1  0.26  0.85  0.4  1.0
  Ca  Ca7  1  0.33  0.22  0.79  1.0
  Ca  Ca8  1  0.33  0.94  0.32  1.0
  Ca  Ca9  1  0.33  0.94  0.54  1.0
  Ca  Ca10  1  0.48  0.99  0.93  1.0
  Ca  Ca11  1  0.52  0.99  0.93  1.0
  Ca  Ca12  1  0.59  0.92  0.32  1.0
  Ca  Ca13  1  0.59  0.92  0.54  1.0
  Ca  Ca14  1  0.74  0.85  0.18  1.0
  Ca  Ca15  1  0.74  0.85  0.4  1.0
  Ca  Ca16  1  0.81  0.78  0.79  1.0
  Ca  Ca17  1  0.85  0.78  0.79  1.0
  C  C18  1  0.0  0.0  0.79  1.0
  C  C19  1  0.0  0.0  0.93  1.0
  C  C20  1  0.0  0.85  0.05  1.0
  C  C21  1  0.0  0.85  0.81  1.0
  C  C22  1  0.33  0.92  0.67  1.0
  C  C23  1  0.33  0.92  0.91  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca C C C C C C