data_[Li2Ca16Ga4]
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
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.1106]
_cell_length_b [5.2574]
_cell_length_c [7.6544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7825]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li(Ca4Ga)2]
_chemical_formula_sum '[Li2 Ca16 Ga4]'
_cell_volume [728.0991]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.0000  1.0
  Ca  Ca1  4  0.0339  0.0000  0.7746  1.0
  Ca  Ca2  4  0.1004  0.5000  0.4765  1.0
  Ca  Ca3  4  0.1755  0.5000  0.9609  1.0
  Ca  Ca4  4  0.1982  0.0000  0.3099  1.0
  Ga  Ga5  4  0.1851  0.0000  0.7010  1.0
]