data_ZrAlAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   6.47
_cell_angle_alpha   147.45
_cell_angle_beta   147.24
_cell_angle_gamma   46.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlAs2
_chemical_formula_sum   'Zr1 Al1 As2'
_cell_volume   78.45
_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  0.81  0.0  0.4  1.0
  Al  Al0  1  0.0  0.0  0.57  1.0
  As  As1  1  0.81  0.0  0.48  1.0
  As  As2  1  0.0  0.0  0.35  1.0

data_ZrAlAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   3.65
_cell_length_c   6.47
_cell_angle_alpha   106.38
_cell_angle_beta   106.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAlAs2
_chemical_formula_sum   'Zr1 Al1 As2'
_cell_volume   78.45
_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  0.41  0.6  0.41  1.0
  Al  Al1  1  0.43  0.43  0.43  1.0
  As  As2  1  0.34  0.52  0.34  1.0
  As  As3  1  0.65  0.65  0.65  1.0

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