data_Si2MoP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2MoP
_chemical_formula_sum   'Si2 Mo1 P1'
_cell_volume   55.21
_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
  Si  Si2  1  0.65  0.65  0.24  1.0
  Si  Si3  1  0.65  0.65  0.83  1.0
  Mo  Mo0  1  0.0  0.0  0.53  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_Si2MoP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Si2MoP
_chemical_formula_sum   'Si4 Mo2 P2'
_cell_volume   110.41
_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
  Si  Si0  2  0.15  0.5  0.24  1.0
  Si  Si1  2  0.15  0.5  0.83  1.0
  Mo  Mo2  2  0.0  0.0  0.53  1.0
  P  P3  2  0.0  0.0  0.0  1.0

Si Si Mo P
Si Si Mo P 0 3 + + o 0 1 o o - 0 2 + + o 1 2 + + o 1 3 + + + 2 3 o o o 2 3 o o + 
MoSi2P crystallizes in the monoclinic Cm space group. Mo(1) is bonded in a 2-coordinate geometry to three equivalent Si(1) and three equivalent Si(2) atoms. There is one shorter (2.22 Å) and two longer (2.87 Å) Mo(1)-Si(1) bond lengths. There is one shorter (2.22 Å) and two longer (2.87 Å) Mo(1)-Si(2) bond lengths. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 7-coordinate geometry to three equivalent Mo(1), one Si(2), and three equivalent P(1) atoms. The Si(1)-Si(2) bond length is 2.05 Å. There is one shorter (2.03 Å) and two longer (2.72 Å) Si(1)-P(1) bond lengths. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to three equivalent Mo(1), one Si(1), and three equivalent P(1) atoms. There is one shorter (1.84 Å) and two longer (2.58 Å) Si(2)-P(1) bond lengths. P(1) is bonded in a 2-coordinate geometry to three equivalent Si(1) and three equivalent Si(2) atoms.