data_MgBeSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08
_cell_length_b   3.79
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   107.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBeSb2
_chemical_formula_sum   'Mg1 Be1 Sb2'
_cell_volume   89.65
_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  0.11  0.0  0.9  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.84  0.89  0.24  1.0
  Sb  Sb3  1  0.38  0.89  0.57  1.0

data_MgBeSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   4.08
_cell_length_c   6.1
_cell_angle_alpha   107.68
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBeSb2
_chemical_formula_sum   'Mg1 Be1 Sb2'
_cell_volume   89.65
_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  0.0  0.89  0.1  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.11  0.16  0.76  1.0
  Sb  Sb3  1  0.11  0.62  0.43  1.0

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