The material described by Tm4Mn4Sn7 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to one Sn(4), two equivalent Sn(1), two equivalent Sn(2), and two equivalent Sn(3) atoms to form a mixture of distorted edge, face, and corner-sharing TmSn7 pentagonal bipyramids. In the second Tm site, Tm(2) is bonded in a 7-coordinate geometry to two equivalent Sn(2), two equivalent Sn(3), and three equivalent Sn(1) atoms. Mn(1) is bonded in a 6-coordinate geometry to two equivalent Sn(1), two equivalent Sn(2), and two equivalent Sn(4) atoms. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 9-coordinate geometry to two equivalent Tm(1), three equivalent Tm(2), and four equivalent Mn(1) atoms. In the second Sn site, Sn(2) is bonded in a 8-coordinate geometry to two equivalent Tm(1), two equivalent Tm(2), and four equivalent Mn(1) atoms. In the third Sn site, Sn(3) is bonded in a 10-coordinate geometry to four equivalent Tm(1), four equivalent Tm(2), and two equivalent Sn(3) atoms. In the fourth Sn site, Sn(4) is bonded in a 6-coordinate geometry to one Tm(1), four equivalent Mn(1), and one Sn(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tm4Mn4Sn7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.972
_cell_length_b   10.972
_cell_length_c   10.972
_cell_angle_alpha   94.025
_cell_angle_beta   94.025
_cell_angle_gamma   149.274
_symmetry_Int_Tables_number   1
_cell_volume   650.736
_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
  Tm  Tm0  1  0.307  0.500  0.807  1.0
  Tm  Tm1  1  0.861  0.139  0.000  1.0
  Tm  Tm2  1  0.139  0.861  0.000  1.0
  Tm  Tm3  1  0.693  0.500  0.193  1.0
  Tm  Tm4  1  0.500  0.693  0.193  1.0
  Tm  Tm5  1  0.139  0.139  0.278  1.0
  Tm  Tm6  1  0.861  0.861  0.722  1.0
  Tm  Tm7  1  0.500  0.307  0.807  1.0
  Mn  Mn8  1  0.900  0.400  0.800  1.0
  Mn  Mn9  1  0.900  0.100  0.500  1.0
  Mn  Mn10  1  0.100  0.600  0.200  1.0
  Mn  Mn11  1  0.400  0.900  0.800  1.0
  Mn  Mn12  1  0.400  0.600  0.500  1.0
  Mn  Mn13  1  0.600  0.400  0.500  1.0
  Mn  Mn14  1  0.100  0.900  0.500  1.0
  Mn  Mn15  1  0.600  0.100  0.200  1.0
  Sn  Sn16  1  0.704  0.296  0.000  1.0
  Sn  Sn17  1  0.287  0.000  0.287  1.0
  Sn  Sn18  1  0.750  0.750  0.000  1.0
  Sn  Sn19  1  0.000  0.287  0.287  1.0
  Sn  Sn20  1  0.296  0.704  0.000  1.0
  Sn  Sn21  1  0.296  0.296  0.593  1.0
  Sn  Sn22  1  0.500  0.097  0.597  1.0
  Sn  Sn23  1  0.097  0.500  0.597  1.0
  Sn  Sn24  1  0.000  0.713  0.713  1.0
  Sn  Sn25  1  0.250  0.250  0.000  1.0
  Sn  Sn26  1  0.903  0.500  0.403  1.0
  Sn  Sn27  1  0.713  0.000  0.713  1.0
  Sn  Sn28  1  0.500  0.903  0.403  1.0
  Sn  Sn29  1  0.704  0.704  0.407  1.0
[/CIF]
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The material described by Tm4Mn4Sn7 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded to one Sn(4), two equivalent Sn(1), two equivalent Sn(2), and two equivalent Sn(3) atoms to form a mixture of distorted edge, face, and corner-sharing TmSn7 pentagonal bipyramids. In the second Tm site, Tm(2) is bonded in a 7-coordinate geometry to two equivalent Sn(2), two equivalent Sn(3), and three equivalent Sn(1) atoms. Mn(1) is bonded in a 6-coordinate geometry to two equivalent Sn(1), two equivalent Sn(2), and two equivalent Sn(4) atoms. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 9-coordinate geometry to two equivalent Tm(1), three equivalent Tm(2), and four equivalent Mn(1) atoms. In the second Sn site, Sn(2) is bonded in a 8-coordinate geometry to two equivalent Tm(1), two equivalent Tm(2), and four equivalent Mn(1) atoms. In the third Sn site, Sn(3) is bonded in a 10-coordinate geometry to four equivalent Tm(1), four equivalent Tm(2), and two equivalent Sn(3) atoms. In the fourth Sn site, Sn(4) is bonded in a 6-coordinate geometry to one Tm(1), four equivalent Mn(1), and one Sn(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tm4Mn4Sn7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.972
_cell_length_b   10.972
_cell_length_c   10.972
_cell_angle_alpha   94.025
_cell_angle_beta   94.025
_cell_angle_gamma   149.274
_symmetry_Int_Tables_number   1
_cell_volume   650.736
_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
  Tm  Tm0  1  0.307  0.500  0.807  1.0
  Tm  Tm1  1  0.861  0.139  0.000  1.0
  Tm  Tm2  1  0.139  0.861  0.000  1.0
  Tm  Tm3  1  0.693  0.500  0.193  1.0
  Tm  Tm4  1  0.500  0.693  0.193  1.0
  Tm  Tm5  1  0.139  0.139  0.278  1.0
  Tm  Tm6  1  0.861  0.861  0.722  1.0
  Tm  Tm7  1  0.500  0.307  0.807  1.0
  Mn  Mn8  1  0.900  0.400  0.800  1.0
  Mn  Mn9  1  0.900  0.100  0.500  1.0
  Mn  Mn10  1  0.100  0.600  0.200  1.0
  Mn  Mn11  1  0.400  0.900  0.800  1.0
  Mn  Mn12  1  0.400  0.600  0.500  1.0
  Mn  Mn13  1  0.600  0.400  0.500  1.0
  Mn  Mn14  1  0.100  0.900  0.500  1.0
  Mn  Mn15  1  0.600  0.100  0.200  1.0
  Sn  Sn16  1  0.704  0.296  0.000  1.0
  Sn  Sn17  1  0.287  0.000  0.287  1.0
  Sn  Sn18  1  0.750  0.750  0.000  1.0
  Sn  Sn19  1  0.000  0.287  0.287  1.0
  Sn  Sn20  1  0.296  0.704  0.000  1.0
  Sn  Sn21  1  0.296  0.296  0.593  1.0
  Sn  Sn22  1  0.500  0.097  0.597  1.0
  Sn  Sn23  1  0.097  0.500  0.597  1.0
  Sn  Sn24  1  0.000  0.713  0.713  1.0
  Sn  Sn25  1  0.250  0.250  0.000  1.0
  Sn  Sn26  1  0.903  0.500  0.403  1.0
  Sn  Sn27  1  0.713  0.000  0.713  1.0
  Sn  Sn28  1  0.500  0.903  0.403  1.0
  Sn  Sn29  1  0.704  0.704  0.407  1.0
[/CIF]
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