data_[Li6Ca6C6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.7806]
_cell_length_b [3.7806]
_cell_length_c [26.8509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiCaC]
_chemical_formula_sum '[Li6 Ca6 C6]'
_cell_volume [332.3660]
_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
[
  Li  Li0  3  0.0000  0.0000  0.0885  1.0
  Li  Li1  3  0.0000  0.0000  0.7146  1.0
  Ca  Ca2  3  0.0000  0.0000  0.3006  1.0
  Ca  Ca3  3  0.0000  0.0000  0.8434  1.0
  C  C4  3  0.0000  0.0000  0.3966  1.0
  C  C5  3  0.0000  0.0000  0.4462  1.0
]