data_MgAlIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   144.93
_cell_angle_beta   130.77
_cell_angle_gamma   61.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAlIn2
_chemical_formula_sum   'Mg1 Al1 In2'
_cell_volume   93.28
_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  Mg3  1  0.0  0.0  0.28  1.0
  Al  Al0  1  0.0  0.5  0.55  1.0
  In  In1  1  0.0  0.0  0.18  1.0
  In  In2  1  0.81  0.0  0.6  1.0

data_MgAlIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   5.0
_cell_length_c   6.01
_cell_angle_alpha   114.61
_cell_angle_beta   107.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAlIn2
_chemical_formula_sum   'Mg1 Al1 In2'
_cell_volume   93.28
_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  0.72  0.72  0.72  1.0
  Al  Al1  1  0.45  0.95  0.95  1.0
  In  In2  1  0.21  0.4  0.21  1.0
  In  In3  1  0.82  0.82  0.82  1.0

Mg Al In In
Mg Al In In 0 2 o o o 0 1 o o o 0 3 - o o 1 2 o + + 1 2 o o o 1 3 - + o 1 3 - o - 2 3 - o - 