data_NaZn2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   8.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZn2As
_chemical_formula_sum   'Na1 Zn2 As1'
_cell_volume   79.23
_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  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.96  0.0  0.38  1.0
  Zn  Zn3  1  0.96  0.0  0.47  1.0
  As  As0  1  0.0  0.0  0.43  1.0

data_NaZn2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   8.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZn2As
_chemical_formula_sum   'Na1 Zn2 As1'
_cell_volume   79.23
_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  0.96  0.0  0.38  1.0
  Zn  Zn2  1  0.96  0.0  0.47  1.0
  As  As3  1  0.0  0.0  0.43  1.0

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