data_FeNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   4.34
_cell_angle_alpha   99.53
_cell_angle_beta   99.53
_cell_angle_gamma   131.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNi4
_chemical_formula_sum   'Fe1 Ni4'
_cell_volume   55.6
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.12  0.37  0.0  1.0
  Ni  Ni2  1  0.56  0.69  0.77  1.0
  Ni  Ni3  1  0.69  0.44  0.77  1.0
  Ni  Ni4  1  0.24  0.12  0.0  1.0

data_FeNi4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   4.34
_cell_length_c   4.34
_cell_angle_alpha   80.47
_cell_angle_beta   66.0
_cell_angle_gamma   66.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNi4
_chemical_formula_sum   'Fe1 Ni4'
_cell_volume   55.6
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.12  -0.0  0.12  1.0
  Ni  Ni2  1  0.37  -0.0  0.75  1.0
  Ni  Ni3  1  0.67  0.77  0.25  1.0
  Ni  Ni4  1  0.92  0.77  0.88  1.0

Fe Ni Ni Ni Ni
Fe Ni Ni Ni Ni 0 4 o o o 0 1 o o o 0 2 - - - 0 3 - - - 1 4 o o o 2 3 o o o 