data_Na2CaZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   4.3
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CaZn
_chemical_formula_sum   'Na2 Ca1 Zn1'
_cell_volume   120.97
_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  Na1  1  1.0  0.15  0.04  1.0
  Na  Na2  1  1.0  0.15  0.0  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.0  0.52  1.0

data_Na2CaZn
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.3
_cell_length_b   3.99
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Na2CaZn
_chemical_formula_sum   'Na2 Ca1 Zn1'
_cell_volume   120.97
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.15  0.0  0.0  1.0
  Na  Na1  1  0.15  0.0  0.04  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.0  0.52  1.0

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