data_Na2AlCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   4.12
_cell_length_c   7.73
_cell_angle_alpha   90.0
_cell_angle_beta   97.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2AlCr
_chemical_formula_sum   'Na2 Al1 Cr1'
_cell_volume   86.12
_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
  Na  Na2  1  0.71  0.0  0.35  1.0
  Na  Na3  1  0.12  0.06  0.22  1.0
  Al  Al0  1  0.45  0.0  0.42  1.0
  Cr  Cr1  1  0.77  0.06  0.18  1.0

data_Na2AlCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   4.12
_cell_length_c   7.73
_cell_angle_alpha   90.0
_cell_angle_beta   97.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2AlCr
_chemical_formula_sum   'Na2 Al1 Cr1'
_cell_volume   86.12
_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
  Na  Na0  1  0.12  0.06  0.22  1.0
  Na  Na1  1  0.71  0.0  0.35  1.0
  Al  Al2  1  0.45  0.0  0.42  1.0
  Cr  Cr3  1  0.77  0.06  0.18  1.0

Na Na Al Cr
Na Na Al Cr 0 2 o o o 1 3 - o o 