data_CaC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaC2
_chemical_formula_sum   'Ca2 C4'
_cell_volume   78.2
_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  0.42  0.84  1.0
  Ca  Ca5  1  0.1  0.21  0.28  1.0
  C  C0  1  0.0  0.0  0.56  1.0
  C  C1  1  0.0  0.0  0.0  1.0
  C  C2  1  0.1  0.21  0.84  1.0
  C  C3  1  0.0  0.42  0.28  1.0

data_CaC2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   4.2
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaC2
_chemical_formula_sum   'Ca2 C4'
_cell_volume   78.2
_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  0.42  0.84  1.0
  Ca  Ca1  1  0.1  0.21  0.28  1.0
  C  C2  1  0.0  0.0  0.0  1.0
  C  C3  1  0.0  0.0  0.56  1.0
  C  C4  1  0.0  0.42  0.28  1.0
  C  C5  1  0.1  0.21  0.84  1.0

Ca Ca C C C C