data_[Li12Ca8Cl28]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [24.3898]
_cell_length_b [6.8529]
_cell_length_c [6.8257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li3Ca2Cl7]
_chemical_formula_sum '[Li12 Ca8 Cl28]'
_cell_volume [1140.8518]
_cell_formula_units_Z [4]
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  8  0.2102  0.2038  0.7187  1
  Li  Li1  4  0.0000  0.2697  0.7564  1
  Ca  Ca2  8  0.1053  0.2556  0.2433  1
  Cl  Cl3  8  0.0716  0.0941  0.5856  1
  Cl  Cl4  8  0.1433  0.3995  0.9000  1
  Cl  Cl5  8  0.2094  0.1255  0.3544  1
  Cl  Cl6  4  0.0000  0.3937  0.1199  1
]