data_Sr2FeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   136.08
_cell_angle_beta   136.08
_cell_angle_gamma   63.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2FeAs
_chemical_formula_sum   'Sr2 Fe1 As1'
_cell_volume   101.37
_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  0.24  0.0  0.54  1.0
  Sr  Sr3  1  0.0  0.0  0.07  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.24  0.54  1.0

data_Sr2FeAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   5.98
_cell_angle_alpha   111.96
_cell_angle_beta   111.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2FeAs
_chemical_formula_sum   'Sr2 Fe1 As1'
_cell_volume   101.37
_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  0.46  0.0  0.7  1.0
  Sr  Sr1  1  0.93  0.0  0.93  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.7  0.24  0.7  1.0

Sr Sr Fe As
Sr Sr Fe As 0 3 o o o 1 2 o o o 