data_MgGaSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   5.76
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGaSb2
_chemical_formula_sum   'Mg1 Ga1 Sb2'
_cell_volume   98.01
_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  0.61  0.0  0.78  1.0
  Ga  Ga0  1  0.42  0.88  0.14  1.0
  Sb  Sb2  1  0.88  0.88  0.6  1.0
  Sb  Sb3  1  0.05  0.0  0.39  1.0

data_MgGaSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.27
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGaSb2
_chemical_formula_sum   'Mg1 Ga1 Sb2'
_cell_volume   98.01
_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  0.39  0.22  0.0  1.0
  Ga  Ga1  1  0.58  0.86  0.12  1.0
  Sb  Sb2  1  0.12  0.4  0.12  1.0
  Sb  Sb3  1  0.95  0.61  0.0  1.0

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