# generated using pymatgen
data_Mg6NiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77310593
_cell_length_b   6.77310593
_cell_length_c   3.54611500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   105.63648342
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6NiB
_chemical_formula_sum   'Mg6 Ni1 B1'
_cell_volume   156.65737346
_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  0.92957500  0.69268800  0.50000000  1.0
  Mg  Mg1  1  0.30731200  0.07042500  0.50000000  1.0
  Mg  Mg2  1  0.84639700  0.15360300  0.50000000  1.0
  Mg  Mg3  1  0.59591200  0.82789800  0.00000000  1.0
  Mg  Mg4  1  0.17210200  0.40408800  0.00000000  1.0
  Mg  Mg5  1  0.61901200  0.38098800  0.00000000  1.0
  Ni  Ni6  1  0.29926300  0.70073700  0.50000000  1.0
  B  B7  1  0.23042700  0.76957300  0.00000000  1.0