The structure described by ZrMn(CuS2)2 crystallizes in the triclinic P1 space group. Zr(1) is bonded to one S(1), one S(2), one S(3), and two equivalent S(4) atoms to form distorted corner-sharing ZrS5 trigonal bipyramids. Mn(1) is bonded in a 5-coordinate geometry to one S(2), one S(3), one S(4), and two equivalent S(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to one S(2), one S(4), and two equivalent S(3) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one S(1), one S(3), and two equivalent S(2) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Zr(1), two equivalent Mn(1), and one Cu(2) atom to form distorted corner-sharing SZrMn2Cu trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Zr(1), one Mn(1), one Cu(1), and two equivalent Cu(2) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Zr(1), one Mn(1), one Cu(2), and two equivalent Cu(1) atoms. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to two equivalent Zr(1), one Mn(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrMn(CuS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.735
_cell_length_b   6.522
_cell_length_c   6.215
_cell_angle_alpha   64.952
_cell_angle_beta   90.054
_cell_angle_gamma   68.720
_symmetry_Int_Tables_number   1
_cell_volume   159.270
_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
  Zr  Zr0  1  0.478  0.044  0.817  1.0
  Mn  Mn1  1  0.259  0.483  0.232  1.0
  Cu  Cu2  1  0.086  0.828  0.706  1.0
  Cu  Cu3  1  0.675  0.655  0.410  1.0
  S  S4  1  0.720  0.559  0.101  1.0
  S  S5  1  0.244  0.510  0.613  1.0
  S  S6  1  0.491  0.017  0.444  1.0
  S  S7  1  0.001  0.998  0.964  1.0
[/CIF]
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The structure described by ZrMn(CuS2)2 crystallizes in the triclinic P1 space group. Zr(1) is bonded to one S(1), one S(2), one S(3), and two equivalent S(4) atoms to form distorted corner-sharing ZrS5 trigonal bipyramids. Mn(1) is bonded in a 5-coordinate geometry to one S(2), one S(3), one S(4), and two equivalent S(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 2-coordinate geometry to one S(2), one S(4), and two equivalent S(3) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one S(1), one S(3), and two equivalent S(2) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Zr(1), two equivalent Mn(1), and one Cu(2) atom to form distorted corner-sharing SZrMn2Cu trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Zr(1), one Mn(1), one Cu(1), and two equivalent Cu(2) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Zr(1), one Mn(1), one Cu(2), and two equivalent Cu(1) atoms. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to two equivalent Zr(1), one Mn(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrMn(CuS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.735
_cell_length_b   6.522
_cell_length_c   6.215
_cell_angle_alpha   64.952
_cell_angle_beta   90.054
_cell_angle_gamma   68.720
_symmetry_Int_Tables_number   1
_cell_volume   159.270
_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
  Zr  Zr0  1  0.478  0.044  0.817  1.0
  Mn  Mn1  1  0.259  0.483  0.232  1.0
  Cu  Cu2  1  0.086  0.828  0.706  1.0
  Cu  Cu3  1  0.675  0.655  0.410  1.0
  S  S4  1  0.720  0.559  0.101  1.0
  S  S5  1  0.244  0.510  0.613  1.0
  S  S6  1  0.491  0.017  0.444  1.0
  S  S7  1  0.001  0.998  0.964  1.0
[/CIF]
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