data_NaMg2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.02
_cell_length_c   8.31
_cell_angle_alpha   90.0
_cell_angle_beta   91.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg2B
_chemical_formula_sum   'Na1 Mg2 B1'
_cell_volume   75.64
_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  0.9  0.0  0.15  1.0
  Mg  Mg1  1  0.49  0.51  0.39  1.0
  Mg  Mg2  1  0.33  0.51  0.91  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_NaMg2B
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.01
_cell_length_b   3.02
_cell_length_c   8.31
_cell_angle_alpha   90.0
_cell_angle_beta   91.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NaMg2B
_chemical_formula_sum   'Na1 Mg2 B1'
_cell_volume   75.64
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.9  0.0  0.15  1.0
  Mg  Mg1  1  0.33  0.5  0.91  1.0
  Mg  Mg2  1  0.49  0.5  0.39  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Na Mg Mg B