The material described by MnSiAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. Mn(1) is bonded to four equivalent As(1) atoms to form MnAs4 tetrahedra that share corners with four equivalent Mn(1)As4 tetrahedra and corners with eight equivalent Si(1)As4 tetrahedra. Si(1) is bonded to four equivalent As(1) atoms to form SiAs4 tetrahedra that share corners with four equivalent Si(1)As4 tetrahedra and corners with eight equivalent Mn(1)As4 tetrahedra. As(1) is bonded to two equivalent Mn(1) and two equivalent Si(1) atoms to form corner-sharing AsMn2Si2 tetrahedra. is represented by the CIF file [CIF]
data_MnSiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.839
_cell_length_b   6.839
_cell_length_c   6.839
_cell_angle_alpha   129.597
_cell_angle_beta   129.597
_cell_angle_gamma   74.052
_symmetry_Int_Tables_number   1
_cell_volume   185.218
_cell_formula_units_Z   2
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
  Mn  Mn0  1  0.250  0.750  0.500  1.0
  Mn  Mn1  1  0.500  0.500  0.000  1.0
  Si  Si2  1  0.750  0.250  0.500  1.0
  Si  Si3  1  0.000  0.000  0.000  1.0
  As  As4  1  0.102  0.125  0.477  1.0
  As  As5  1  0.648  0.625  0.523  1.0
  As  As6  1  0.875  0.352  0.977  1.0
  As  As7  1  0.375  0.898  0.023  1.0
[/CIF]
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The material described by MnSiAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. Mn(1) is bonded to four equivalent As(1) atoms to form MnAs4 tetrahedra that share corners with four equivalent Mn(1)As4 tetrahedra and corners with eight equivalent Si(1)As4 tetrahedra. Si(1) is bonded to four equivalent As(1) atoms to form SiAs4 tetrahedra that share corners with four equivalent Si(1)As4 tetrahedra and corners with eight equivalent Mn(1)As4 tetrahedra. As(1) is bonded to two equivalent Mn(1) and two equivalent Si(1) atoms to form corner-sharing AsMn2Si2 tetrahedra. is represented by the CIF file [CIF]
data_MnSiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.839
_cell_length_b   6.839
_cell_length_c   6.839
_cell_angle_alpha   129.597
_cell_angle_beta   129.597
_cell_angle_gamma   74.052
_symmetry_Int_Tables_number   1
_cell_volume   185.218
_cell_formula_units_Z   2
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
  Mn  Mn0  1  0.250  0.750  0.500  1.0
  Mn  Mn1  1  0.500  0.500  0.000  1.0
  Si  Si2  1  0.750  0.250  0.500  1.0
  Si  Si3  1  0.000  0.000  0.000  1.0
  As  As4  1  0.102  0.125  0.477  1.0
  As  As5  1  0.648  0.625  0.523  1.0
  As  As6  1  0.875  0.352  0.977  1.0
  As  As7  1  0.375  0.898  0.023  1.0
[/CIF]
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