data_LaMgFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   123.85
_cell_angle_beta   120.65
_cell_angle_gamma   86.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMgFe2
_chemical_formula_sum   'La1 Mg1 Fe2'
_cell_volume   76.28
_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  La2  1  0.0  0.0  0.52  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.39  0.8  1.0
  Fe  Fe1  1  0.27  0.0  0.72  1.0

data_LaMgFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.54
_cell_length_b   4.77
_cell_length_c   4.82
_cell_angle_alpha   119.68
_cell_angle_beta   118.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMgFe2
_chemical_formula_sum   'La1 Mg1 Fe2'
_cell_volume   76.28
_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  La0  1  0.48  0.48  0.48  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.2  0.59  0.59  1.0
  Fe  Fe3  1  0.54  0.28  0.54  1.0

La Mg Fe Fe
La Mg Fe Fe 0 3 o o o 0 1 o o + 0 1 o o o 0 2 o o o 1 2 o o - 1 2 o - - 1 3 o o - 
MgLaFe2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted hexagonal planar geometry to two equivalent La(1), two equivalent Fe(1), and two equivalent Fe(2) atoms. There is one shorter (2.31 Å) and one longer (2.51 Å) Mg(1)-La(1) bond length. Both Mg(1)-Fe(1) bond lengths are 2.54 Å. There is one shorter (2.28 Å) and one longer (3.07 Å) Mg(1)-Fe(2) bond length. La(1) is bonded in a distorted water-like geometry to two equivalent Mg(1), one Fe(1), and one Fe(2) atom. The La(1)-Fe(1) bond length is 1.58 Å. The La(1)-Fe(2) bond length is 1.16 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted single-bond geometry to two equivalent Mg(1) and one La(1) atom. In the second Fe site, Fe(2) is bonded in a single-bond geometry to two equivalent Mg(1) and one La(1) atom.