The crystal structure described by Mn3Ni4Sn crystallizes in the trigonal R-3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 8-coordinate geometry to four equivalent Ni(1), four equivalent Ni(2), and three equivalent Sn(1) atoms. In the second Mn site, Mn(2) is bonded in a body-centered cubic geometry to two equivalent Ni(1) and six equivalent Ni(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted body-centered cubic geometry to one Mn(2), four equivalent Mn(1), and three equivalent Sn(1) atoms. In the second Ni site, Ni(2) is bonded in a 8-coordinate geometry to three equivalent Mn(2), four equivalent Mn(1), and one Sn(1) atom. Sn(1) is bonded in a 14-coordinate geometry to six equivalent Mn(1), two equivalent Ni(2), and six equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3Ni4Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.350
_cell_length_b   7.350
_cell_length_c   7.350
_cell_angle_alpha   33.018
_cell_angle_beta   33.018
_cell_angle_gamma   33.018
_symmetry_Int_Tables_number   1
_cell_volume   104.902
_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
  Mn  Mn0  1  0.248  0.248  0.248  1.0
  Mn  Mn1  1  0.752  0.752  0.752  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.619  0.619  0.619  1.0
  Ni  Ni4  1  0.129  0.129  0.129  1.0
  Ni  Ni5  1  0.871  0.871  0.871  1.0
  Ni  Ni6  1  0.381  0.381  0.381  1.0
  Sn  Sn7  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Mn3Ni4Sn crystallizes in the trigonal R-3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 8-coordinate geometry to four equivalent Ni(1), four equivalent Ni(2), and three equivalent Sn(1) atoms. In the second Mn site, Mn(2) is bonded in a body-centered cubic geometry to two equivalent Ni(1) and six equivalent Ni(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted body-centered cubic geometry to one Mn(2), four equivalent Mn(1), and three equivalent Sn(1) atoms. In the second Ni site, Ni(2) is bonded in a 8-coordinate geometry to three equivalent Mn(2), four equivalent Mn(1), and one Sn(1) atom. Sn(1) is bonded in a 14-coordinate geometry to six equivalent Mn(1), two equivalent Ni(2), and six equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn3Ni4Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.350
_cell_length_b   7.350
_cell_length_c   7.350
_cell_angle_alpha   33.018
_cell_angle_beta   33.018
_cell_angle_gamma   33.018
_symmetry_Int_Tables_number   1
_cell_volume   104.902
_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
  Mn  Mn0  1  0.248  0.248  0.248  1.0
  Mn  Mn1  1  0.752  0.752  0.752  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.619  0.619  0.619  1.0
  Ni  Ni4  1  0.129  0.129  0.129  1.0
  Ni  Ni5  1  0.871  0.871  0.871  1.0
  Ni  Ni6  1  0.381  0.381  0.381  1.0
  Sn  Sn7  1  0.000  0.000  0.000  1.0
[/CIF]
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