data_Na2Ca
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2Ca
_chemical_formula_sum   'Na4 Ca2'
_cell_volume   226.69
_cell_formula_units_Z   2
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  0.0  1.0
  Na  Na3  1  0.0  0.0  0.57  1.0
  Na  Na4  1  0.03  0.75  0.35  1.0
  Na  Na5  1  0.0  0.5  0.78  1.0
  Ca  Ca0  1  0.03  0.75  0.78  1.0
  Ca  Ca1  1  0.0  0.5  0.35  1.0

data_Na2Ca
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2Ca
_chemical_formula_sum   'Na4 Ca2'
_cell_volume   226.69
_cell_formula_units_Z   2
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  0.5  0.78  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Na  Na2  1  0.0  0.0  0.57  1.0
  Na  Na3  1  0.03  0.75  0.35  1.0
  Ca  Ca4  1  -0.0  0.5  0.35  1.0
  Ca  Ca5  1  0.03  0.75  0.78  1.0

Na Na Na Na Ca Ca