data_CaYFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   134.14
_cell_angle_beta   134.14
_cell_angle_gamma   66.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYFe2
_chemical_formula_sum   'Ca1 Y1 Fe2'
_cell_volume   84.62
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.0  0.15  0.3  1.0
  Fe  Fe1  1  0.15  0.0  0.3  1.0
  Fe  Fe2  1  0.0  0.0  0.6  1.0

data_CaYFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   5.51
_cell_angle_alpha   112.93
_cell_angle_beta   112.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYFe2
_chemical_formula_sum   'Ca1 Y1 Fe2'
_cell_volume   84.62
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Y  Y1  1  0.85  0.15  0.85  1.0
  Fe  Fe2  1  0.4  0.0  0.4  1.0
  Fe  Fe3  1  0.7  0.0  0.85  1.0

Ca Y Fe Fe