data_CaYFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   3.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYFe2
_chemical_formula_sum   'Ca1 Y1 Fe2'
_cell_volume   83.08
_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  0.41  0.0  0.0  1.0
  Fe  Fe1  1  0.7  0.26  0.75  1.0
  Fe  Fe2  1  0.7  0.74  0.75  1.0

data_CaYFe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.51
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaYFe2
_chemical_formula_sum   'Ca1 Y1 Fe2'
_cell_volume   83.09
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  0.41  1.0
  Fe  Fe2  2  0.75  0.26  0.7  1.0

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