data_Na2CaCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   9.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaCo
_chemical_formula_sum   'Na2 Ca1 Co1'
_cell_volume   84.92
_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  0.0  0.0  0.01  1.0
  Na  Na3  1  0.84  0.0  0.92  1.0
  Ca  Ca0  1  0.0  0.0  0.58  1.0
  Co  Co1  1  0.84  0.0  0.32  1.0

data_Na2CaCo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   9.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaCo
_chemical_formula_sum   'Na2 Ca1 Co1'
_cell_volume   84.92
_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  0.01  1.0
  Na  Na1  1  0.84  0.0  0.92  1.0
  Ca  Ca2  1  0.0  0.0  0.58  1.0
  Co  Co3  1  0.84  0.0  0.32  1.0

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