data_NaCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.55
_cell_length_b   3.36
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCo3
_chemical_formula_sum   'Na1 Co3'
_cell_volume   58.68
_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  Na3  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.21  0.68  0.62  1.0
  Co  Co1  1  0.96  0.0  0.43  1.0
  Co  Co2  1  0.24  0.68  0.25  1.0

data_NaCo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.55
_cell_length_b   3.36
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCo3
_chemical_formula_sum   'Na1 Co3'
_cell_volume   58.68
_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  0.0  0.0  0.0  1.0
  Co  Co1  1  0.21  0.68  0.62  1.0
  Co  Co2  1  0.24  0.68  0.25  1.0
  Co  Co3  1  0.96  0.0  0.43  1.0

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