[CIF]
data_CaC5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29357606
_cell_length_b   3.29357606
_cell_length_c   6.07333034
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaC5
_chemical_formula_sum   'Ca1 C5'
_cell_volume   65.88132095
_cell_formula_units_Z   1
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
  C  C0  1  0.00000000  0.00000000  1.34491750  1
  C  C1  1  0.00000000  0.00000000  4.72841284  1
  C  C2  1  1.64678803  1.64678803  0.68474127  1
  C  C3  1  1.64678803  1.64678803  5.38858907  1
  C  C4  1  0.00000000  0.00000000  0.00000000  1
  Ca  Ca5  1  1.64678803  1.64678803  3.03666517  1
[/CIF]
