data_Sr2SiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21
_cell_length_b   5.13
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2SiAs
_chemical_formula_sum   'Sr2 Si1 As1'
_cell_volume   109.66
_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  0.11  0.56  0.62  1.0
  Sr  Sr3  1  0.11  0.0  0.19  1.0
  Si  Si1  1  0.0  0.0  0.66  1.0
  As  As0  1  0.0  0.56  0.15  1.0

data_Sr2SiAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   5.08
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2SiAs
_chemical_formula_sum   'Sr2 Si1 As1'
_cell_volume   109.66
_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  0.89  0.38  0.44  1.0
  Sr  Sr1  1  0.89  0.81  0.0  1.0
  Si  Si2  1  0.0  0.34  0.0  1.0
  As  As3  1  -0.0  0.85  0.44  1.0

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