# generated using pymatgen
data_Mg6CuB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39886087
_cell_length_b   6.39886087
_cell_length_c   3.70907800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   101.50861087
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6CuB
_chemical_formula_sum   'Mg6 Cu1 B1'
_cell_volume   148.81637566
_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
  Mg  Mg0  1  0.80578600  0.55263900  0.00000000  1.0
  Mg  Mg1  1  0.44736100  0.19421400  0.00000000  1.0
  Mg  Mg2  1  0.37039500  0.62960500  0.00000000  1.0
  Mg  Mg3  1  0.66671500  0.89843800  0.50000000  1.0
  Mg  Mg4  1  0.10156200  0.33328500  0.50000000  1.0
  Mg  Mg5  1  0.13732500  0.86267500  0.50000000  1.0
  Cu  Cu6  1  0.94805300  0.05194700  0.00000000  1.0
  B  B7  1  0.52280500  0.47719500  0.50000000  1.0