data_NaCaCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   3.36
_cell_length_c   8.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaCo2
_chemical_formula_sum   'Na1 Ca1 Co2'
_cell_volume   79.94
_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  0.56  1.0
  Ca  Ca0  1  0.45  0.68  0.8  1.0
  Co  Co1  1  0.0  0.0  0.6  1.0
  Co  Co2  1  0.45  0.68  0.31  1.0

data_NaCaCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   3.36
_cell_length_c   8.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaCo2
_chemical_formula_sum   'Na1 Ca1 Co2'
_cell_volume   79.94
_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  0.56  1.0
  Ca  Ca1  1  0.45  0.68  0.8  1.0
  Co  Co2  1  0.0  0.0  0.6  1.0
  Co  Co3  1  0.45  0.68  0.31  1.0

Na Ca Co Co