data_Mg2AlCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   8.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2AlCr
_chemical_formula_sum   'Mg2 Al1 Cr1'
_cell_volume   67.61
_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  Mg2  1  0.84  0.0  0.56  1.0
  Mg  Mg3  1  0.84  0.0  0.4  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.0  0.48  1.0

data_Mg2AlCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   8.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2AlCr
_chemical_formula_sum   'Mg2 Al1 Cr1'
_cell_volume   67.61
_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  0.84  0.0  0.4  1.0
  Mg  Mg1  1  0.84  0.0  0.56  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Cr  Cr3  1  0.0  0.0  0.48  1.0

Mg Mg Al Cr
Mg Mg Al Cr 0 3 + o o 1 3 + o o 2 2 o + o 2 2 + o o 