data_CaFe2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   3.57
_cell_length_c   6.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe2Cu
_chemical_formula_sum   'Ca1 Fe2 Cu1'
_cell_volume   66.77
_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
  Fe  Fe2  1  0.43  0.78  0.44  1.0
  Fe  Fe3  1  0.43  0.78  0.13  1.0
  Cu  Cu1  1  0.0  0.0  0.28  1.0

data_CaFe2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   3.57
_cell_length_c   6.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe2Cu
_chemical_formula_sum   'Ca1 Fe2 Cu1'
_cell_volume   66.77
_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
  Fe  Fe1  1  0.43  0.78  0.13  1.0
  Fe  Fe2  1  0.43  0.78  0.44  1.0
  Cu  Cu3  1  0.0  0.0  0.28  1.0

Ca Fe Fe Cu