data_NaMg2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.57
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   92.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg2Be
_chemical_formula_sum   'Na1 Mg2 Be1'
_cell_volume   84.76
_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  0.87  0.78  0.98  1.0
  Mg  Mg1  1  0.78  0.78  0.07  1.0
  Mg  Mg2  1  0.56  0.0  0.54  1.0
  Be  Be0  1  0.2  0.0  0.05  1.0

data_NaMg2Be
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   3.57
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   92.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg2Be
_chemical_formula_sum   'Na1 Mg2 Be1'
_cell_volume   84.76
_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  0.87  0.78  0.98  1.0
  Mg  Mg1  1  0.56  0.0  0.54  1.0
  Mg  Mg2  1  0.78  0.78  0.07  1.0
  Be  Be3  1  0.2  0.0  0.05  1.0

Na Mg Mg Be
Na Mg Mg Be 0 1 o o + 0 2 + + o 0 2 o + o 0 3 + + + 1 2 o + o 1 2 o + - 1 3 + + o 2 3 o o o 2 3 o o + 2 2 + o o 2 2 o + o 