data_BaNaCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   3.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaCo2
_chemical_formula_sum   'Ba1 Na1 Co2'
_cell_volume   90.19
_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
  Ba  Ba0  1  0.88  0.0  0.0  1.0
  Na  Na3  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.44  0.83  0.8  1.0
  Co  Co2  1  0.44  0.17  0.8  1.0

data_BaNaCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   112.92
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaCo2
_chemical_formula_sum   'Ba1 Na1 Co2'
_cell_volume   90.19
_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
  Ba  Ba0  1  0.0  0.88  0.0  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.8  0.44  0.17  1.0
  Co  Co3  1  0.8  0.44  0.83  1.0

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