data_SrCa2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   5.03
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa2Fe
_chemical_formula_sum   'Sr1 Ca2 Fe1'
_cell_volume   121.89
_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  Sr3  1  0.0  0.52  0.57  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.36  0.52  0.0  1.0
  Fe  Fe2  1  0.36  0.0  0.57  1.0

data_SrCa2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.71
_cell_length_b   5.03
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa2Fe
_chemical_formula_sum   'Sr1 Ca2 Fe1'
_cell_volume   121.89
_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  -0.0  0.52  0.57  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.36  0.52  0.0  1.0
  Fe  Fe3  1  0.36  0.0  0.57  1.0

Sr Ca Ca Fe
SrCa2Fe crystallizes in the triclinic P1 space group. Sr(1) is bonded in a 3-coordinate geometry to four equivalent Ca(2) and four equivalent Fe(1) atoms. There are a spread of Sr(1)-Ca(2) bond distances ranging from 2.79-4.21 Å. There are a spread of Sr(1)-Fe(1) bond distances ranging from 2.96-3.99 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 1-coordinate geometry to four equivalent Ca(2) and three equivalent Fe(1) atoms. There are a spread of Ca(1)-Ca(2) bond distances ranging from 2.96-3.99 Å. There are a spread of Ca(1)-Fe(1) bond distances ranging from 2.79-3.76 Å. In the second Ca site, Ca(2) is bonded in a 12-coordinate geometry to four equivalent Sr(1), four equivalent Ca(1), and four equivalent Fe(1) atoms. There are a spread of Ca(2)-Fe(1) bond distances ranging from 3.29-3.91 Å. Fe(1) is bonded in a 11-coordinate geometry to four equivalent Sr(1), three equivalent Ca(1), and four equivalent Ca(2) atoms.