# generated using pymatgen
data_LiMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.70365800
_cell_length_b   6.22107200
_cell_length_c   10.63270900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg6B
_chemical_formula_sum   'Li2 Mg12 B2'
_cell_volume   311.13215192
_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  1  0.50000000  0.00000000  0.83285300  1
  Li  Li1  1  0.50000000  0.50000000  0.33285300  1
  Mg  Mg2  1  0.50000000  0.24802000  0.58460500  1
  Mg  Mg3  1  0.50000000  0.75198000  0.58460500  1
  Mg  Mg4  1  0.00000000  0.24041600  0.40995900  1
  Mg  Mg5  1  0.00000000  0.75958400  0.40995900  1
  Mg  Mg6  1  0.00000000  0.00000000  0.66934200  1
  Mg  Mg7  1  0.00000000  0.00000000  0.17497100  1
  Mg  Mg8  1  0.50000000  0.74802000  0.08460500  1
  Mg  Mg9  1  0.50000000  0.25198000  0.08460500  1
  Mg  Mg10  1  0.00000000  0.74041600  0.90995900  1
  Mg  Mg11  1  0.00000000  0.25958400  0.90995900  1
  Mg  Mg12  1  0.00000000  0.50000000  0.16934200  1
  Mg  Mg13  1  0.00000000  0.50000000  0.67497100  1
  B  B14  1  0.50000000  0.00000000  0.33371000  1
  B  B15  1  0.50000000  0.50000000  0.83371000  1
