data_Ca2YFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   3.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YFe
_chemical_formula_sum   'Ca2 Y1 Fe1'
_cell_volume   112.48
_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  0.58  0.45  0.74  1.0
  Ca  Ca1  1  0.58  0.55  0.74  1.0
  Y  Y3  1  0.16  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0

data_Ca2YFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   6.0
_cell_length_c   6.0
_cell_angle_alpha   116.5
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YFe
_chemical_formula_sum   'Ca2 Y1 Fe1'
_cell_volume   112.48
_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  0.74  0.58  0.45  1.0
  Ca  Ca1  1  0.74  0.58  0.55  1.0
  Y  Y2  1  0.0  0.16  0.0  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Ca Ca Y Fe
Ca Ca Y Fe 0 1 o o o 2 3 o o o 