data_ZrAl2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   3.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2As
_chemical_formula_sum   'Zr1 Al2 As1'
_cell_volume   74.15
_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
  Zr  Zr3  1  0.75  0.0  0.0  1.0
  Al  Al0  1  0.37  0.85  0.57  1.0
  Al  Al1  1  0.37  0.15  0.57  1.0
  As  As2  1  0.0  0.0  0.0  1.0

data_ZrAl2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   114.77
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAl2As
_chemical_formula_sum   'Zr1 Al2 As1'
_cell_volume   74.15
_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
  Zr  Zr0  1  -0.0  0.75  0.0  1.0
  Al  Al1  1  0.57  0.37  0.15  1.0
  Al  Al2  1  0.57  0.37  0.85  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Zr Al Al As
Zr Al Al As 0 3 + o o 1 2 o + o 