data_[Li90Ca69]
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-3]
_cell_length_a [14.5158]
_cell_length_b [14.5158]
_cell_length_c [24.5703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li30Ca23]
_chemical_formula_sum '[Li90 Ca69]'
_cell_volume [4483.5653]
_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  18  0.0188  0.8899  0.2047  1
  Li  Li1  18  0.0357  0.8151  0.7298  1
  Li  Li2  18  0.0380  0.7778  0.1019  1
  Li  Li3  18  0.0806  0.8484  0.5975  1
  Li  Li4  18  0.0860  0.2367  0.0006  1
  Ca  Ca5  18  0.0222  0.7569  0.3218  1
  Ca  Ca6  18  0.0456  0.7850  0.8730  1
  Ca  Ca7  18  0.0614  0.5436  0.1269  1
  Ca  Ca8  6  0.0000  0.0000  0.0765  1
  Ca  Ca9  6  0.0000  0.0000  0.3421  1
  Ca  Ca10  3  -0.0000  0.0000  0.5000  1
]