data_Sr2ZrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   5.08
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   97.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZrFe
_chemical_formula_sum   'Sr2 Zr1 Fe1'
_cell_volume   109.52
_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  Sr1  1  0.3  0.54  0.47  1.0
  Sr  Sr2  1  0.29  0.54  0.84  1.0
  Zr  Zr3  1  0.59  0.0  0.15  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Sr2ZrFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   5.08
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   97.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZrFe
_chemical_formula_sum   'Sr2 Zr1 Fe1'
_cell_volume   109.52
_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  0.29  0.54  0.84  1.0
  Sr  Sr1  1  0.3  0.54  0.47  1.0
  Zr  Zr2  1  0.59  0.0  0.15  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Sr Sr Zr Fe
Sr Sr Zr Fe 0 1 o o o 1 3 o + + 2 3 o o o 2 3 + o o 
Sr2ZrFe crystallizes in the triclinic P1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 3-coordinate geometry to one Sr(2) and two equivalent Zr(1) atoms. The Sr(1)-Sr(2) bond length is 2.34 Å. There is one shorter (3.31 Å) and one longer (3.61 Å) Sr(1)-Zr(1) bond length. In the second Sr site, Sr(2) is bonded in a 3-coordinate geometry to one Sr(1) and two equivalent Fe(1) atoms. There is one shorter (2.79 Å) and one longer (3.13 Å) Sr(2)-Fe(1) bond length. Zr(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Sr(1) and two equivalent Fe(1) atoms. There is one shorter (1.82 Å) and one longer (2.12 Å) Zr(1)-Fe(1) bond length. Fe(1) is bonded in a 2-coordinate geometry to two equivalent Sr(2) and two equivalent Zr(1) atoms.