data_NaMg2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   4.71
_cell_angle_alpha   123.34
_cell_angle_beta   123.34
_cell_angle_gamma   84.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg2B
_chemical_formula_sum   'Na1 Mg2 B1'
_cell_volume   69.71
_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
  Na  Na3  1  0.0  0.23  0.75  1.0
  Mg  Mg1  1  0.23  0.0  0.75  1.0
  Mg  Mg2  1  0.0  0.0  0.49  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_NaMg2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.71
_cell_angle_alpha   118.33
_cell_angle_beta   118.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg2B
_chemical_formula_sum   'Na1 Mg2 B1'
_cell_volume   69.71
_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
  Na  Na0  1  0.51  0.75  0.51  1.0
  Mg  Mg1  1  0.49  0.49  0.49  1.0
  Mg  Mg2  1  0.75  0.51  0.51  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Na Mg Mg B