# generated using pymatgen
data_LiMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57649400
_cell_length_b   6.47394100
_cell_length_c   10.48658900
_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   310.69615703
_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  0.00000000  0.50000000  0.33011300  1
  Li  Li1  1  0.00000000  0.00000000  0.83011300  1
  Mg  Mg2  1  0.00000000  0.27909400  0.09847100  1
  Mg  Mg3  1  0.00000000  0.72090600  0.09847100  1
  Mg  Mg4  1  0.00000000  0.50000000  0.83852500  1
  Mg  Mg5  1  0.50000000  0.23318500  0.89480400  1
  Mg  Mg6  1  0.50000000  0.76681500  0.89480400  1
  Mg  Mg7  1  0.50000000  0.50000000  0.65545200  1
  Mg  Mg8  1  0.00000000  0.77909400  0.59847100  1
  Mg  Mg9  1  0.00000000  0.22090600  0.59847100  1
  Mg  Mg10  1  0.00000000  0.00000000  0.33852500  1
  Mg  Mg11  1  0.50000000  0.73318500  0.39480400  1
  Mg  Mg12  1  0.50000000  0.26681500  0.39480400  1
  Mg  Mg13  1  0.50000000  0.00000000  0.15545200  1
  B  B14  1  0.50000000  0.50000000  0.18936000  1
  B  B15  1  0.50000000  0.00000000  0.68936000  1
