data_LaFeNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   39.39
_cell_angle_beta   39.39
_cell_angle_gamma   39.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFeNi2
_chemical_formula_sum   'La1 Fe1 Ni2'
_cell_volume   64.98
_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
  La  La1  1  0.0  0.0  0.79  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.64  1.0
  Ni  Ni3  1  0.0  0.0  0.94  1.0

data_LaFeNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.58
_cell_length_b   3.8
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   112.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaFeNi2
_chemical_formula_sum   'La2 Fe2 Ni4'
_cell_volume   129.97
_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
  La  La0  2  0.0  0.0  0.21  1.0
  Fe  Fe1  2  0.0  0.0  0.0  1.0
  Ni  Ni2  2  0.0  0.0  0.06  1.0
  Ni  Ni3  2  0.0  0.0  0.36  1.0

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