data_[Li18Ca21]
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
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.1755]
_cell_length_b [7.1755]
_cell_length_c [33.5260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li6Ca7]
_chemical_formula_sum '[Li18 Ca21]'
_cell_volume [1494.8959]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.0456  1
  Li  Li1  6  0.0000  0.0000  0.1448  1
  Li  Li2  6  0.0000  0.0000  0.3337  1
  Ca  Ca3  18  0.0031  0.5015  0.9209  1
  Ca  Ca4  3  -0.0000  -0.0000  0.5000  1
]