data_VFeCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   156.49
_cell_angle_beta   156.49
_cell_angle_gamma   33.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VFeCu
_chemical_formula_sum   'V1 Fe1 Cu1'
_cell_volume   36.8
_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
  V  V2  1  0.0  0.0  0.85  1.0
  Fe  Fe1  1  0.0  0.0  0.95  1.0
  Cu  Cu0  1  0.0  0.0  0.72  1.0

data_VFeCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   6.14
_cell_angle_alpha   90.0
_cell_angle_beta   106.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   VFeCu
_chemical_formula_sum   'V2 Fe2 Cu2'
_cell_volume   73.61
_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
  V  V0  2  0.35  0.5  0.85  1.0
  Fe  Fe1  2  0.45  0.5  0.95  1.0
  Cu  Cu2  2  0.22  0.5  0.72  1.0

V Fe Cu
V Fe Cu 0 1 o o o 0 2 o o o 