data_Na2AlCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2AlCo
_chemical_formula_sum   'Na2 Al1 Co1'
_cell_volume   78.05
_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  0.97  0.97  0.72  1.0
  Na  Na3  1  0.97  0.97  0.31  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.0  0.0  0.52  1.0

data_Na2AlCo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2AlCo
_chemical_formula_sum   'Na4 Al2 Co2'
_cell_volume   156.09
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.47  0.5  0.31  1.0
  Na  Na1  2  0.47  0.5  0.72  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0
  Co  Co3  2  0.0  0.0  0.52  1.0

Na Na Al Co
Na Na Al Co 0 3 + + o 0 2 + + + 1 3 + + o 1 2 + + o 