data_NaCa2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   9.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Cl
_chemical_formula_sum   'Na1 Ca2 Cl1'
_cell_volume   132.82
_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  0.12  1.0
  Ca  Ca0  1  0.84  0.84  0.07  1.0
  Ca  Ca1  1  0.0  0.0  0.01  1.0
  Cl  Cl2  1  0.84  0.84  0.51  1.0

data_NaCa2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   9.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaCa2Cl
_chemical_formula_sum   'Na2 Ca4 Cl2'
_cell_volume   265.64
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.12  1.0
  Ca  Ca1  2  0.0  0.0  0.01  1.0
  Ca  Ca2  2  0.34  0.5  0.07  1.0
  Cl  Cl3  2  0.34  0.5  0.51  1.0

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