data_Sr2CaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   6.29
_cell_angle_alpha   99.41
_cell_angle_beta   99.41
_cell_angle_gamma   37.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaFe
_chemical_formula_sum   'Sr2 Ca1 Fe1'
_cell_volume   134.45
_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  0.99  0.0  0.56  1.0
  Sr  Sr3  1  0.3  0.0  0.63  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.15  0.0  0.1  1.0

data_Sr2CaFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   6.0
_cell_length_c   6.29
_cell_angle_alpha   99.41
_cell_angle_beta   90.0
_cell_angle_gamma   108.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaFe
_chemical_formula_sum   'Sr2 Ca1 Fe1'
_cell_volume   134.45
_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  0.01  0.44  1.0
  Sr  Sr1  1  0.0  0.7  0.37  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.0  0.85  0.9  1.0

Sr Sr Ca Fe