data_NaZnMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.58
_cell_length_b   4.78
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZnMo2
_chemical_formula_sum   'Na1 Zn1 Mo2'
_cell_volume   67.86
_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  0.0  1.0
  Zn  Zn3  1  0.0  0.0  0.75  1.0
  Mo  Mo0  1  0.29  0.39  0.99  1.0
  Mo  Mo1  1  0.29  0.39  0.51  1.0

data_NaZnMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.58
_cell_length_b   4.78
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZnMo2
_chemical_formula_sum   'Na1 Zn1 Mo2'
_cell_volume   67.86
_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  0.0  1.0
  Zn  Zn1  1  0.0  0.0  0.75  1.0
  Mo  Mo2  1  0.29  0.39  0.51  1.0
  Mo  Mo3  1  0.29  0.39  0.99  1.0

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