data_CaFeCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   3.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFeCu2
_chemical_formula_sum   'Ca1 Fe1 Cu2'
_cell_volume   64.79
_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  Fe3  1  0.15  0.0  0.0  1.0
  Cu  Cu1  1  0.58  0.62  0.59  1.0
  Cu  Cu2  1  0.58  0.38  0.59  1.0

data_CaFeCu2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.17
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaFeCu2
_chemical_formula_sum   'Ca1 Fe1 Cu2'
_cell_volume   64.82
_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
  Fe  Fe1  1  0.0  0.0  0.15  1.0
  Cu  Cu2  2  0.59  0.38  0.58  1.0

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