The material described by Fe2Mo4C crystallizes in the cubic Fd-3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(2) is bonded in a 2-coordinate geometry to four equivalent Fe(1) and two equivalent C(1) atoms. In the second Mo site, Mo(1) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms. Fe(1) is bonded in a 12-coordinate geometry to three equivalent Mo(1), six equivalent Mo(2), and three equivalent Fe(1) atoms. C(1) is bonded to six equivalent Mo(2) atoms to form corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 40°. is represented by the CIF card [CIF]
data_Fe2Mo4C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.016
_cell_length_b   8.016
_cell_length_c   8.016
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   364.214
_cell_formula_units_Z   4
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  0.506  0.831  0.831  1.0
  Fe  Fe1  1  0.419  0.419  0.419  1.0
  Fe  Fe2  1  0.744  0.419  0.419  1.0
  Fe  Fe3  1  0.831  0.831  0.506  1.0
  Fe  Fe4  1  0.419  0.744  0.419  1.0
  Fe  Fe5  1  0.831  0.506  0.831  1.0
  Fe  Fe6  1  0.419  0.419  0.744  1.0
  Fe  Fe7  1  0.831  0.831  0.831  1.0
  Mo  Mo8  1  0.625  0.625  0.125  1.0
  Mo  Mo9  1  0.811  0.811  0.189  1.0
  Mo  Mo10  1  0.811  0.189  0.811  1.0
  Mo  Mo11  1  0.061  0.061  0.439  1.0
  Mo  Mo12  1  0.811  0.189  0.189  1.0
  Mo  Mo13  1  0.439  0.439  0.061  1.0
  Mo  Mo14  1  0.061  0.439  0.061  1.0
  Mo  Mo15  1  0.189  0.811  0.811  1.0
  Mo  Mo16  1  0.439  0.061  0.439  1.0
  Mo  Mo17  1  0.625  0.625  0.625  1.0
  Mo  Mo18  1  0.189  0.811  0.189  1.0
  Mo  Mo19  1  0.189  0.189  0.811  1.0
  Mo  Mo20  1  0.625  0.125  0.625  1.0
  Mo  Mo21  1  0.439  0.061  0.061  1.0
  Mo  Mo22  1  0.061  0.439  0.439  1.0
  Mo  Mo23  1  0.125  0.625  0.625  1.0
  C  C24  1  0.625  0.125  0.125  1.0
  C  C25  1  0.125  0.125  0.125  1.0
  C  C26  1  0.125  0.125  0.625  1.0
  C  C27  1  0.125  0.625  0.125  1.0
[/CIF]
.
The material described by Fe2Mo4C crystallizes in the cubic Fd-3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(2) is bonded in a 2-coordinate geometry to four equivalent Fe(1) and two equivalent C(1) atoms. In the second Mo site, Mo(1) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms. Fe(1) is bonded in a 12-coordinate geometry to three equivalent Mo(1), six equivalent Mo(2), and three equivalent Fe(1) atoms. C(1) is bonded to six equivalent Mo(2) atoms to form corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 40°. is represented by the CIF card [CIF]
data_Fe2Mo4C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.016
_cell_length_b   8.016
_cell_length_c   8.016
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   364.214
_cell_formula_units_Z   4
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  0.506  0.831  0.831  1.0
  Fe  Fe1  1  0.419  0.419  0.419  1.0
  Fe  Fe2  1  0.744  0.419  0.419  1.0
  Fe  Fe3  1  0.831  0.831  0.506  1.0
  Fe  Fe4  1  0.419  0.744  0.419  1.0
  Fe  Fe5  1  0.831  0.506  0.831  1.0
  Fe  Fe6  1  0.419  0.419  0.744  1.0
  Fe  Fe7  1  0.831  0.831  0.831  1.0
  Mo  Mo8  1  0.625  0.625  0.125  1.0
  Mo  Mo9  1  0.811  0.811  0.189  1.0
  Mo  Mo10  1  0.811  0.189  0.811  1.0
  Mo  Mo11  1  0.061  0.061  0.439  1.0
  Mo  Mo12  1  0.811  0.189  0.189  1.0
  Mo  Mo13  1  0.439  0.439  0.061  1.0
  Mo  Mo14  1  0.061  0.439  0.061  1.0
  Mo  Mo15  1  0.189  0.811  0.811  1.0
  Mo  Mo16  1  0.439  0.061  0.439  1.0
  Mo  Mo17  1  0.625  0.625  0.625  1.0
  Mo  Mo18  1  0.189  0.811  0.189  1.0
  Mo  Mo19  1  0.189  0.189  0.811  1.0
  Mo  Mo20  1  0.625  0.125  0.625  1.0
  Mo  Mo21  1  0.439  0.061  0.061  1.0
  Mo  Mo22  1  0.061  0.439  0.439  1.0
  Mo  Mo23  1  0.125  0.625  0.625  1.0
  C  C24  1  0.625  0.125  0.125  1.0
  C  C25  1  0.125  0.125  0.125  1.0
  C  C26  1  0.125  0.125  0.625  1.0
  C  C27  1  0.125  0.625  0.125  1.0
[/CIF]
.