The material described by ZrMn(CuSe2)2 crystallizes in the monoclinic Cm space group. Zr(1) is bonded in a 5-coordinate geometry to two equivalent Cu(1), one Se(1), one Se(2), one Se(3), and two equivalent Se(4) atoms. Mn(1) is bonded in a 4-coordinate geometry to one Cu(1), one Se(2), one Se(3), and two equivalent Se(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 9-coordinate geometry to two equivalent Zr(1), one Mn(1), one Se(2), one Se(4), two equivalent Se(1), and two equivalent Se(3) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one Se(1), one Se(3), and two equivalent Se(2) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one Zr(1), two equivalent Mn(1), one Cu(2), and two equivalent Cu(1) atoms. In the second Se site, Se(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 Se site, Se(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 Se site, Se(4) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrMn(CuSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.845
_cell_length_b   6.845
_cell_length_c   6.614
_cell_angle_alpha   66.138
_cell_angle_beta   66.138
_cell_angle_gamma   39.922
_symmetry_Int_Tables_number   1
_cell_volume   179.484
_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  0.470  0.470  0.202  1.0
  Mn  Mn1  1  0.273  0.273  0.755  1.0
  Cu  Cu2  1  0.106  0.106  0.228  1.0
  Cu  Cu3  1  0.681  0.681  0.602  1.0
  Se  Se4  1  0.713  0.713  0.937  1.0
  Se  Se5  1  0.240  0.240  0.399  1.0
  Se  Se6  1  0.493  0.493  0.561  1.0
  Se  Se7  1  0.993  0.993  0.012  1.0
[/CIF]
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The material described by ZrMn(CuSe2)2 crystallizes in the monoclinic Cm space group. Zr(1) is bonded in a 5-coordinate geometry to two equivalent Cu(1), one Se(1), one Se(2), one Se(3), and two equivalent Se(4) atoms. Mn(1) is bonded in a 4-coordinate geometry to one Cu(1), one Se(2), one Se(3), and two equivalent Se(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 9-coordinate geometry to two equivalent Zr(1), one Mn(1), one Se(2), one Se(4), two equivalent Se(1), and two equivalent Se(3) atoms. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one Se(1), one Se(3), and two equivalent Se(2) atoms. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one Zr(1), two equivalent Mn(1), one Cu(2), and two equivalent Cu(1) atoms. In the second Se site, Se(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 Se site, Se(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 Se site, Se(4) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrMn(CuSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.845
_cell_length_b   6.845
_cell_length_c   6.614
_cell_angle_alpha   66.138
_cell_angle_beta   66.138
_cell_angle_gamma   39.922
_symmetry_Int_Tables_number   1
_cell_volume   179.484
_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  0.470  0.470  0.202  1.0
  Mn  Mn1  1  0.273  0.273  0.755  1.0
  Cu  Cu2  1  0.106  0.106  0.228  1.0
  Cu  Cu3  1  0.681  0.681  0.602  1.0
  Se  Se4  1  0.713  0.713  0.937  1.0
  Se  Se5  1  0.240  0.240  0.399  1.0
  Se  Se6  1  0.493  0.493  0.561  1.0
  Se  Se7  1  0.993  0.993  0.012  1.0
[/CIF]
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