data_[Ba4Li3Mg1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [5.1771]
_cell_length_b [5.2435]
_cell_length_c [13.1548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ba4Li3Mg]
_chemical_formula_sum '[Ba4 Li3 Mg1]'
_cell_volume [357.1011]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.1453  1.0
  Ba  Ba1  1  0.0000  0.5000  0.8555  1.0
  Ba  Ba2  1  0.5000  0.0000  0.6414  1.0
  Ba  Ba3  1  0.5000  0.5000  0.3561  1.0
  Li  Li4  1  0.0000  0.0000  0.4401  1.0
  Li  Li5  1  0.0000  0.5000  0.5596  1.0
  Li  Li6  1  0.5000  0.0000  0.9393  1.0
  Mg  Mg7  1  0.5000  0.5000  0.0626  1.0
]