data_NaCa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.8
_cell_length_b   6.8
_cell_length_c   6.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa
_chemical_formula_sum   'Na4 Ca4'
_cell_volume   314.9
_cell_formula_units_Z   4
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  Na4  1  0.74  0.14  0.06  1.0
  Na  Na5  1  0.66  0.66  0.66  1.0
  Na  Na6  1  0.06  0.74  0.14  1.0
  Na  Na7  1  0.14  0.06  0.74  1.0
  Ca  Ca0  1  0.65  0.05  0.15  1.0
  Ca  Ca1  1  0.75  0.75  0.75  1.0
  Ca  Ca2  1  0.15  0.65  0.05  1.0
  Ca  Ca3  1  0.05  0.15  0.65  1.0

data_NaCa
_symmetry_space_group_name_H-M   R3
_cell_length_a   9.62
_cell_length_b   9.62
_cell_length_c   11.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   NaCa
_chemical_formula_sum   'Na12 Ca12'
_cell_volume   944.71
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.08  0.84  0.98  1.0
  Na  Na1  3  0.0  0.0  0.66  1.0
  Ca  Ca2  9  0.03  0.46  0.62  1.0
  Ca  Ca3  3  0.0  0.0  0.75  1.0

Na Na Na Na Ca Ca Ca Ca