data_NaMgB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.66
_cell_length_b   2.84
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMgB2
_chemical_formula_sum   'Na1 Mg1 B2'
_cell_volume   55.91
_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  0.0  0.4  1.0
  Mg  Mg2  1  0.33  0.42  0.26  1.0
  B  B0  1  0.33  0.42  0.57  1.0
  B  B1  1  0.0  0.0  0.23  1.0

data_NaMgB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   2.84
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMgB2
_chemical_formula_sum   'Na1 Mg1 B2'
_cell_volume   55.91
_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  0.0  0.0  0.4  1.0
  Mg  Mg1  1  0.33  0.42  0.26  1.0
  B  B2  1  0.0  0.0  0.23  1.0
  B  B3  1  0.33  0.42  0.57  1.0

Na Mg B B
Na Mg B B 0 3 o o o 0 1 o o o 0 2 o o o 0 2 o - o 0 2 - o o 1 3 o o o 1 2 o o o 