The material described by NdBr2Cl crystallizes in the monoclinic Pm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to one Br(1), two equivalent Br(2), two equivalent Br(3), two equivalent Br(4), one Cl(1), and one Cl(2) atom. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to one Br(2), one Br(3), one Br(4), two equivalent Br(1), two equivalent Cl(1), and two equivalent Cl(2) atoms. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a trigonal non-coplanar geometry to one Nd(1) and two equivalent Nd(2) atoms. In the second Br site, Br(2) is bonded in a trigonal non-coplanar geometry to one Nd(2) and two equivalent Nd(1) atoms. In the third Br site, Br(3) is bonded in a trigonal non-coplanar geometry to one Nd(2) and two equivalent Nd(1) atoms. In the fourth Br site, Br(4) is bonded in a trigonal non-coplanar geometry to one Nd(2) and two equivalent Nd(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a trigonal non-coplanar geometry to one Nd(1) and two equivalent Nd(2) atoms. In the second Cl site, Cl(2) is bonded in a trigonal non-coplanar geometry to one Nd(1) and two equivalent Nd(2) atoms. is represented by the CIF file [CIF]
data_NdBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.342
_cell_length_b   7.695
_cell_length_c   7.861
_cell_angle_alpha   61.216
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.217
_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
  Nd  Nd0  1  0.000  0.327  0.333  1.0
  Nd  Nd1  1  0.500  0.665  0.663  1.0
  Br  Br2  1  0.000  0.697  0.916  1.0
  Br  Br3  1  0.500  0.092  0.619  1.0
  Br  Br4  1  0.500  0.623  0.294  1.0
  Br  Br5  1  0.500  0.281  0.085  1.0
  Cl  Cl6  1  0.000  0.908  0.411  1.0
  Cl  Cl7  1  0.000  0.408  0.680  1.0
[/CIF]
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The material described by NdBr2Cl crystallizes in the monoclinic Pm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to one Br(1), two equivalent Br(2), two equivalent Br(3), two equivalent Br(4), one Cl(1), and one Cl(2) atom. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to one Br(2), one Br(3), one Br(4), two equivalent Br(1), two equivalent Cl(1), and two equivalent Cl(2) atoms. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a trigonal non-coplanar geometry to one Nd(1) and two equivalent Nd(2) atoms. In the second Br site, Br(2) is bonded in a trigonal non-coplanar geometry to one Nd(2) and two equivalent Nd(1) atoms. In the third Br site, Br(3) is bonded in a trigonal non-coplanar geometry to one Nd(2) and two equivalent Nd(1) atoms. In the fourth Br site, Br(4) is bonded in a trigonal non-coplanar geometry to one Nd(2) and two equivalent Nd(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a trigonal non-coplanar geometry to one Nd(1) and two equivalent Nd(2) atoms. In the second Cl site, Cl(2) is bonded in a trigonal non-coplanar geometry to one Nd(1) and two equivalent Nd(2) atoms. is represented by the CIF file [CIF]
data_NdBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.342
_cell_length_b   7.695
_cell_length_c   7.861
_cell_angle_alpha   61.216
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.217
_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
  Nd  Nd0  1  0.000  0.327  0.333  1.0
  Nd  Nd1  1  0.500  0.665  0.663  1.0
  Br  Br2  1  0.000  0.697  0.916  1.0
  Br  Br3  1  0.500  0.092  0.619  1.0
  Br  Br4  1  0.500  0.623  0.294  1.0
  Br  Br5  1  0.500  0.281  0.085  1.0
  Cl  Cl6  1  0.000  0.908  0.411  1.0
  Cl  Cl7  1  0.000  0.408  0.680  1.0
[/CIF]
.