data_Mg2BeSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   3.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BeSb
_chemical_formula_sum   'Mg2 Be1 Sb1'
_cell_volume   80.11
_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
  Mg  Mg1  1  0.51  0.12  0.57  1.0
  Mg  Mg2  1  0.51  0.88  0.57  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.02  0.0  0.0  1.0

data_Mg2BeSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   109.03
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BeSb
_chemical_formula_sum   'Mg2 Be1 Sb1'
_cell_volume   80.11
_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
  Mg  Mg0  1  0.57  0.51  0.12  1.0
  Mg  Mg1  1  0.57  0.51  0.88  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.0  0.02  0.0  1.0

Mg Mg Be Sb
Mg Mg Be Sb 0 1 o - o 2 3 o o o 