The crystal structure described by Mo3FeAs4 crystallizes in the monoclinic Pm space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one As(1), one As(2), two equivalent As(3), and two equivalent As(4) atoms. In the second Mo site, Mo(2) is bonded in a 8-coordinate geometry to two equivalent Fe(1), one As(3), one As(4), two equivalent As(1), and two equivalent As(2) atoms. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to one As(3), one As(4), two equivalent As(1), and two equivalent As(2) atoms. Fe(1) is bonded in a 6-coordinate geometry to two equivalent Mo(2), one As(1), one As(2), two equivalent As(3), and two equivalent As(4) atoms. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to one Mo(1), two equivalent Mo(2), two equivalent Mo(3), and one Fe(1) atom. In the second As site, As(2) is bonded in a 6-coordinate geometry to one Mo(1), two equivalent Mo(2), two equivalent Mo(3), and one Fe(1) atom. In the third As site, As(3) is bonded in a 6-coordinate geometry to one Mo(2), one Mo(3), two equivalent Mo(1), and two equivalent Fe(1) atoms. In the fourth As site, As(4) is bonded in a 6-coordinate geometry to one Mo(2), one Mo(3), two equivalent Mo(1), and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_FeMo3As4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.361
_cell_length_b   5.998
_cell_length_c   6.391
_cell_angle_alpha   89.807
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   128.819
_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
  Fe  Fe0  1  0.500  0.512  0.316  1.0
  Mo  Mo1  1  0.500  0.010  0.184  1.0
  Mo  Mo2  1  0.000  0.487  0.693  1.0
  Mo  Mo3  1  0.000  0.994  0.812  1.0
  As  As4  1  0.500  0.692  0.930  1.0
  As  As5  1  0.500  0.193  0.558  1.0
  As  As6  1  0.000  0.315  0.079  1.0
  As  As7  1  0.000  0.797  0.428  1.0
[/CIF]
.
The crystal structure described by Mo3FeAs4 crystallizes in the monoclinic Pm space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one As(1), one As(2), two equivalent As(3), and two equivalent As(4) atoms. In the second Mo site, Mo(2) is bonded in a 8-coordinate geometry to two equivalent Fe(1), one As(3), one As(4), two equivalent As(1), and two equivalent As(2) atoms. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to one As(3), one As(4), two equivalent As(1), and two equivalent As(2) atoms. Fe(1) is bonded in a 6-coordinate geometry to two equivalent Mo(2), one As(1), one As(2), two equivalent As(3), and two equivalent As(4) atoms. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to one Mo(1), two equivalent Mo(2), two equivalent Mo(3), and one Fe(1) atom. In the second As site, As(2) is bonded in a 6-coordinate geometry to one Mo(1), two equivalent Mo(2), two equivalent Mo(3), and one Fe(1) atom. In the third As site, As(3) is bonded in a 6-coordinate geometry to one Mo(2), one Mo(3), two equivalent Mo(1), and two equivalent Fe(1) atoms. In the fourth As site, As(4) is bonded in a 6-coordinate geometry to one Mo(2), one Mo(3), two equivalent Mo(1), and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_FeMo3As4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.361
_cell_length_b   5.998
_cell_length_c   6.391
_cell_angle_alpha   89.807
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   128.819
_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
  Fe  Fe0  1  0.500  0.512  0.316  1.0
  Mo  Mo1  1  0.500  0.010  0.184  1.0
  Mo  Mo2  1  0.000  0.487  0.693  1.0
  Mo  Mo3  1  0.000  0.994  0.812  1.0
  As  As4  1  0.500  0.692  0.930  1.0
  As  As5  1  0.500  0.193  0.558  1.0
  As  As6  1  0.000  0.315  0.079  1.0
  As  As7  1  0.000  0.797  0.428  1.0
[/CIF]
.