data_Na2MgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   3.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2MgB
_chemical_formula_sum   'Na2 Mg1 B1'
_cell_volume   81.88
_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  Na2  1  0.31  0.7  0.71  1.0
  Na  Na3  1  0.31  0.3  0.71  1.0
  Mg  Mg1  1  0.61  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Na2MgB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   5.22
_cell_length_c   5.29
_cell_angle_alpha   119.59
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2MgB
_chemical_formula_sum   'Na2 Mg1 B1'
_cell_volume   81.88
_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  0.71  0.3  0.6  1.0
  Na  Na1  1  0.71  0.7  0.01  1.0
  Mg  Mg2  1  -0.0  0.0  0.61  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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