data_Sr2AlAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   7.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2AlAs
_chemical_formula_sum   'Sr2 Al1 As1'
_cell_volume   115.69
_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
  Sr  Sr2  1  0.94  0.03  0.14  1.0
  Sr  Sr3  1  0.04  0.03  0.91  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.96  0.0  0.53  1.0

data_Sr2AlAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   7.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2AlAs
_chemical_formula_sum   'Sr2 Al1 As1'
_cell_volume   115.69
_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
  Sr  Sr0  1  0.04  0.03  0.91  1.0
  Sr  Sr1  1  0.94  0.03  0.14  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.96  0.0  0.53  1.0

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