data_Mg2NbB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   131.13
_cell_angle_beta   131.13
_cell_angle_gamma   71.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2NbB
_chemical_formula_sum   'Mg2 Nb1 B1'
_cell_volume   61.29
_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  Mg1  1  0.98  0.0  0.95  1.0
  Mg  Mg2  1  0.0  0.0  0.89  1.0
  Nb  Nb3  1  0.0  0.98  0.95  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Mg2NbB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   4.8
_cell_angle_alpha   114.44
_cell_angle_beta   114.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2NbB
_chemical_formula_sum   'Mg2 Nb1 B1'
_cell_volume   61.29
_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  0.05  0.0  0.04  1.0
  Mg  Mg1  1  0.11  0.0  0.11  1.0
  Nb  Nb2  1  0.04  0.98  0.04  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Mg Mg Nb B