data_AlZn2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   3.16
_cell_angle_alpha   104.9
_cell_angle_beta   104.9
_cell_angle_gamma   126.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlZn2As
_chemical_formula_sum   'Al1 Zn2 As1'
_cell_volume   69.96
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.31  0.43  0.0  1.0
  Zn  Zn3  1  0.31  0.57  0.0  1.0
  As  As1  1  0.61  0.0  0.0  1.0

data_AlZn2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.3
_cell_length_c   5.77
_cell_angle_alpha   111.1
_cell_angle_beta   104.9
_cell_angle_gamma   92.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlZn2As
_chemical_formula_sum   'Al1 Zn2 As1'
_cell_volume   69.96
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Zn  Zn1  1  0.43  0.43  0.73  1.0
  Zn  Zn2  1  0.57  0.57  0.88  1.0
  As  As3  1  -0.0  0.0  0.61  1.0

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