data_CaY2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   8.06
_cell_length_c   8.06
_cell_angle_alpha   29.89
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2Fe
_chemical_formula_sum   'Ca1 Y2 Fe1'
_cell_volume   116.22
_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  0.39  1.0
  Y  Y2  1  0.0  0.0  0.33  1.0
  Y  Y3  1  0.8  0.0  0.32  1.0
  Fe  Fe1  1  0.8  0.0  0.85  1.0

data_CaY2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   4.16
_cell_length_c   8.06
_cell_angle_alpha   104.95
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2Fe
_chemical_formula_sum   'Ca1 Y2 Fe1'
_cell_volume   116.22
_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  0.39  0.39  1.0
  Y  Y1  1  0.0  0.33  0.33  1.0
  Y  Y2  1  0.2  0.32  0.32  1.0
  Fe  Fe3  1  0.2  0.85  0.85  1.0

Ca Y Y Fe