data_Mg2NbB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2NbB
_chemical_formula_sum   'Mg2 Nb1 B1'
_cell_volume   67.5
_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  0.8  0.0  0.5  1.0
  Mg  Mg2  1  0.0  0.0  0.74  1.0
  Nb  Nb3  1  0.8  0.0  0.38  1.0
  B  B0  1  0.0  0.0  0.11  1.0

data_Mg2NbB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2NbB
_chemical_formula_sum   'Mg2 Nb1 B1'
_cell_volume   67.5
_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  0.0  0.0  0.74  1.0
  Mg  Mg1  1  0.8  0.0  0.5  1.0
  Nb  Nb2  1  0.8  0.0  0.38  1.0
  B  B3  1  0.0  0.0  0.11  1.0

Mg Mg Nb B
Mg Mg Nb B 0 2 o o o 0 1 + o o 2 3 + o o 