data_LaZrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   6.62
_cell_angle_alpha   151.08
_cell_angle_beta   151.08
_cell_angle_gamma   41.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrFe
_chemical_formula_sum   'La1 Zr1 Fe1'
_cell_volume   67.6
_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
  La  La1  1  0.0  0.0  0.98  1.0
  Zr  Zr2  1  0.0  0.0  0.69  1.0
  Fe  Fe0  1  0.0  0.0  0.09  1.0

data_LaZrFe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   110.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaZrFe
_chemical_formula_sum   'La2 Zr2 Fe2'
_cell_volume   135.2
_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  0.48  0.5  0.98  1.0
  Zr  Zr1  2  0.19  0.5  0.69  1.0
  Fe  Fe2  2  0.09  0.0  0.09  1.0

La Zr Fe
La Zr Fe 0 2 o o + 0 1 o o o 
LaZrFe crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two LaZrFe clusters. La(1) is bonded in a distorted single-bond geometry to one Zr(1) and one Fe(1) atom. The La(1)-Zr(1) bond length is 1.88 Å. The La(1)-Fe(1) bond length is 0.72 Å. Zr(1) is bonded in a single-bond geometry to one La(1) atom. Fe(1) is bonded in a single-bond geometry to one La(1) atom.