data_[Li3Ca1Ga8]
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 [P3m1]
_cell_length_a [5.4811]
_cell_length_b [5.4811]
_cell_length_c [8.8127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Li3CaGa8]
_chemical_formula_sum '[Li3 Ca1 Ga8]'
_cell_volume [229.2838]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.9457  1
  Li  Li1  1  0.6667  0.3333  0.0673  1
  Li  Li2  1  0.6667  0.3333  0.4104  1
  Ca  Ca3  1  0.0000  0.0000  0.5668  1
  Ga  Ga4  3  0.1612  0.3224  0.2450  1
  Ga  Ga5  3  0.5049  0.0099  0.7577  1
  Ga  Ga6  1  0.3333  0.6667  0.0067  1
  Ga  Ga7  1  0.3333  0.6667  0.4951  1
]