data_MgFe2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   3.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe2P
_chemical_formula_sum   'Mg1 Fe2 P1'
_cell_volume   52.22
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.85  0.0  0.9  1.0
  Fe  Fe1  1  0.0  0.85  0.9  1.0
  P  P3  1  0.85  0.85  0.0  1.0

data_MgFe2P
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   3.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgFe2P
_chemical_formula_sum   'Mg2 Fe4 P2'
_cell_volume   104.45
_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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Fe  Fe1  4  0.43  0.43  0.9  1.0
  P  P2  2  0.35  0.5  -0.0  1.0

Mg Fe Fe P
Mg Fe Fe P 0 3 - - o 0 1 - o - 0 2 o - - 1 2 + - o 1 3 o - + 2 3 - o + 
MgFe2P is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two MgFe2P clusters. Mg(1) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(1) atom. Both Mg(1)-Fe(1) bond lengths are 0.66 Å. The Mg(1)-P(1) bond length is 0.77 Å. Fe(1) is bonded in a 2-coordinate geometry to one Mg(1) and one P(1) atom. The Fe(1)-P(1) bond length is 0.66 Å. P(1) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Fe(1) atoms.