data_SrCa2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   131.3
_cell_angle_beta   131.3
_cell_angle_gamma   71.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa2Fe
_chemical_formula_sum   'Sr1 Ca2 Fe1'
_cell_volume   118.89
_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  0.47  0.43  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.47  0.0  0.43  1.0
  Fe  Fe2  1  0.0  0.0  0.87  1.0

data_SrCa2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   5.99
_cell_angle_alpha   114.35
_cell_angle_beta   114.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa2Fe
_chemical_formula_sum   'Sr1 Ca2 Fe1'
_cell_volume   118.89
_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  0.04  0.47  0.04  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.57  0.0  0.04  1.0
  Fe  Fe3  1  0.13  0.0  0.13  1.0

Sr Ca Ca Fe
Sr Ca Ca Fe 0 1 o + + 0 1 o o o 0 3 o + o 0 3 o o - 1 3 o o - 1 2 o o o 1 2 - o - 2 3 o o - 2 3 + o o 