data_CaFe2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   135.9
_cell_angle_beta   135.9
_cell_angle_gamma   64.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe2Cu
_chemical_formula_sum   'Ca1 Fe2 Cu1'
_cell_volume   64.44
_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  0.0  0.93  0.17  1.0
  Fe  Fe3  1  0.93  0.0  0.17  1.0
  Cu  Cu1  1  0.0  0.0  0.35  1.0

data_CaFe2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   122.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaFe2Cu
_chemical_formula_sum   'Ca2 Fe4 Cu2'
_cell_volume   128.88
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Fe  Fe1  4  0.29  0.46  0.75  1.0
  Cu  Cu2  2  0.15  0.5  0.65  1.0

Ca Fe Fe Cu
Ca Fe Fe Cu 0 2 - o o 0 1 o - o 1 2 - + o 1 3 o + o 2 3 + o o 