data_Li2MgB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   3.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MgB4
_chemical_formula_sum   'Li2 Mg1 B4'
_cell_volume   76.5
_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  Li4  1  0.47  0.11  0.54  1.0
  Li  Li5  1  0.47  0.89  0.54  1.0
  Mg  Mg6  1  0.0  0.0  0.0  1.0
  B  B0  1  0.86  0.0  0.54  1.0
  B  B1  1  0.02  0.0  0.54  1.0
  B  B2  1  0.94  0.72  0.0  1.0
  B  B3  1  0.94  0.28  0.0  1.0

data_Li2MgB4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   110.39
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2MgB4
_chemical_formula_sum   'Li2 Mg1 B4'
_cell_volume   76.5
_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  0.54  0.47  0.11  1.0
  Li  Li1  1  0.54  0.47  0.89  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  B  B3  1  0.0  0.94  0.28  1.0
  B  B4  1  0.0  0.94  0.72  1.0
  B  B5  1  0.54  0.02  0.0  1.0
  B  B6  1  0.54  0.86  0.0  1.0

Li Li Mg B B B B
Li Li Mg B B B B 0 1 o - o 2 3 - o - 2 6 - o o 2 5 - - o 2 4 o o - 2 4 o o o 3 4 + o o 