data_[Li4Ca4Ga8]
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 [Pnma]
_cell_length_a [7.2725]
_cell_length_b [4.3040]
_cell_length_c [10.6600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCaGa2]
_chemical_formula_sum '[Li4 Ca4 Ga8]'
_cell_volume [333.6698]
_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  4  0.0552  0.7500  0.5994  1.0
  Ca  Ca1  4  0.2281  0.2500  0.8235  1.0
  Ga  Ga2  4  0.0664  0.2500  0.1354  1.0
  Ga  Ga3  4  0.2169  0.7500  0.0336  1.0
]