The material structure described by CuMn3As2 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to two equivalent Cu(1), one As(2), and three equivalent As(1) atoms. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to three equivalent Cu(1), two equivalent As(2), and three equivalent As(1) atoms. In the third Mn site, Mn(3) is bonded in a 5-coordinate geometry to one Cu(1), two equivalent As(1), and three equivalent As(2) atoms. Cu(1) is bonded to one Mn(3), two equivalent Mn(1), three equivalent Mn(2), two equivalent Cu(1), one As(1), and three equivalent As(2) atoms to form distorted face-sharing CuMn6Cu2As4 cuboctahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to two equivalent Mn(3), three equivalent Mn(1), three equivalent Mn(2), and one Cu(1) atom. In the second As site, As(2) is bonded in a 9-coordinate geometry to one Mn(1), two equivalent Mn(2), three equivalent Mn(3), and three equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Mn3CuAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.548
_cell_length_b   7.289
_cell_length_c   12.701
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   328.475
_cell_formula_units_Z   4
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  0.192  0.810  1.0
  Mn  Mn1  1  0.250  0.308  0.310  1.0
  Mn  Mn2  1  0.750  0.808  0.190  1.0
  Mn  Mn3  1  0.750  0.692  0.690  1.0
  Mn  Mn4  1  0.250  0.800  0.848  1.0
  Mn  Mn5  1  0.250  0.700  0.348  1.0
  Mn  Mn6  1  0.750  0.200  0.152  1.0
  Mn  Mn7  1  0.750  0.300  0.652  1.0
  Mn  Mn8  1  0.750  0.448  0.893  1.0
  Mn  Mn9  1  0.750  0.052  0.393  1.0
  Mn  Mn10  1  0.250  0.552  0.107  1.0
  Mn  Mn11  1  0.250  0.948  0.607  1.0
  Cu  Cu12  1  0.750  0.060  0.941  1.0
  Cu  Cu13  1  0.750  0.440  0.441  1.0
  Cu  Cu14  1  0.250  0.940  0.059  1.0
  Cu  Cu15  1  0.250  0.560  0.559  1.0
  As  As16  1  0.750  0.998  0.747  1.0
  As  As17  1  0.750  0.502  0.247  1.0
  As  As18  1  0.250  0.002  0.253  1.0
  As  As19  1  0.250  0.498  0.753  1.0
  As  As20  1  0.250  0.275  0.002  1.0
  As  As21  1  0.250  0.225  0.502  1.0
  As  As22  1  0.750  0.725  0.998  1.0
  As  As23  1  0.750  0.775  0.498  1.0
[/CIF]
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The material structure described by CuMn3As2 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to two equivalent Cu(1), one As(2), and three equivalent As(1) atoms. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to three equivalent Cu(1), two equivalent As(2), and three equivalent As(1) atoms. In the third Mn site, Mn(3) is bonded in a 5-coordinate geometry to one Cu(1), two equivalent As(1), and three equivalent As(2) atoms. Cu(1) is bonded to one Mn(3), two equivalent Mn(1), three equivalent Mn(2), two equivalent Cu(1), one As(1), and three equivalent As(2) atoms to form distorted face-sharing CuMn6Cu2As4 cuboctahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 9-coordinate geometry to two equivalent Mn(3), three equivalent Mn(1), three equivalent Mn(2), and one Cu(1) atom. In the second As site, As(2) is bonded in a 9-coordinate geometry to one Mn(1), two equivalent Mn(2), three equivalent Mn(3), and three equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Mn3CuAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.548
_cell_length_b   7.289
_cell_length_c   12.701
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   328.475
_cell_formula_units_Z   4
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  0.192  0.810  1.0
  Mn  Mn1  1  0.250  0.308  0.310  1.0
  Mn  Mn2  1  0.750  0.808  0.190  1.0
  Mn  Mn3  1  0.750  0.692  0.690  1.0
  Mn  Mn4  1  0.250  0.800  0.848  1.0
  Mn  Mn5  1  0.250  0.700  0.348  1.0
  Mn  Mn6  1  0.750  0.200  0.152  1.0
  Mn  Mn7  1  0.750  0.300  0.652  1.0
  Mn  Mn8  1  0.750  0.448  0.893  1.0
  Mn  Mn9  1  0.750  0.052  0.393  1.0
  Mn  Mn10  1  0.250  0.552  0.107  1.0
  Mn  Mn11  1  0.250  0.948  0.607  1.0
  Cu  Cu12  1  0.750  0.060  0.941  1.0
  Cu  Cu13  1  0.750  0.440  0.441  1.0
  Cu  Cu14  1  0.250  0.940  0.059  1.0
  Cu  Cu15  1  0.250  0.560  0.559  1.0
  As  As16  1  0.750  0.998  0.747  1.0
  As  As17  1  0.750  0.502  0.247  1.0
  As  As18  1  0.250  0.002  0.253  1.0
  As  As19  1  0.250  0.498  0.753  1.0
  As  As20  1  0.250  0.275  0.002  1.0
  As  As21  1  0.250  0.225  0.502  1.0
  As  As22  1  0.750  0.725  0.998  1.0
  As  As23  1  0.750  0.775  0.498  1.0
[/CIF]
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