The material structure described by Cs2MnBr4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one Br(3), three equivalent Br(2), and four equivalent Br(1) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to two equivalent Br(2), three equivalent Br(3), and four equivalent Br(1) atoms. Mn(1) is bonded in a tetrahedral geometry to one Br(2), one Br(3), and two equivalent Br(1) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one Mn(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to two equivalent Cs(2), three equivalent Cs(1), and one Mn(1) atom. In the third Br site, Br(3) is bonded in a 5-coordinate geometry to one Cs(1), three equivalent Cs(2), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2MnBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.827
_cell_length_b   10.305
_cell_length_c   13.852
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1117.248
_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
  Cs  Cs0  1  0.250  0.629  0.408  1.0
  Cs  Cs1  1  0.250  0.480  0.828  1.0
  Cs  Cs2  1  0.750  0.020  0.328  1.0
  Cs  Cs3  1  0.750  0.371  0.592  1.0
  Cs  Cs4  1  0.750  0.520  0.172  1.0
  Cs  Cs5  1  0.250  0.980  0.672  1.0
  Cs  Cs6  1  0.250  0.129  0.092  1.0
  Cs  Cs7  1  0.750  0.871  0.908  1.0
  Mn  Mn8  1  0.250  0.729  0.076  1.0
  Mn  Mn9  1  0.750  0.771  0.576  1.0
  Mn  Mn10  1  0.250  0.229  0.424  1.0
  Mn  Mn11  1  0.750  0.271  0.924  1.0
  Br  Br12  1  0.994  0.325  0.346  1.0
  Br  Br13  1  0.250  0.317  0.592  1.0
  Br  Br14  1  0.250  0.817  0.908  1.0
  Br  Br15  1  0.506  0.825  0.154  1.0
  Br  Br16  1  0.494  0.175  0.846  1.0
  Br  Br17  1  0.006  0.175  0.846  1.0
  Br  Br18  1  0.006  0.675  0.654  1.0
  Br  Br19  1  0.750  0.011  0.596  1.0
  Br  Br20  1  0.494  0.675  0.654  1.0
  Br  Br21  1  0.750  0.511  0.904  1.0
  Br  Br22  1  0.994  0.825  0.154  1.0
  Br  Br23  1  0.506  0.325  0.346  1.0
  Br  Br24  1  0.250  0.489  0.096  1.0
  Br  Br25  1  0.250  0.989  0.404  1.0
  Br  Br26  1  0.750  0.683  0.408  1.0
  Br  Br27  1  0.750  0.183  0.092  1.0
[/CIF]
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The material structure described by Cs2MnBr4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one Br(3), three equivalent Br(2), and four equivalent Br(1) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to two equivalent Br(2), three equivalent Br(3), and four equivalent Br(1) atoms. Mn(1) is bonded in a tetrahedral geometry to one Br(2), one Br(3), and two equivalent Br(1) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), and one Mn(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to two equivalent Cs(2), three equivalent Cs(1), and one Mn(1) atom. In the third Br site, Br(3) is bonded in a 5-coordinate geometry to one Cs(1), three equivalent Cs(2), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2MnBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.827
_cell_length_b   10.305
_cell_length_c   13.852
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1117.248
_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
  Cs  Cs0  1  0.250  0.629  0.408  1.0
  Cs  Cs1  1  0.250  0.480  0.828  1.0
  Cs  Cs2  1  0.750  0.020  0.328  1.0
  Cs  Cs3  1  0.750  0.371  0.592  1.0
  Cs  Cs4  1  0.750  0.520  0.172  1.0
  Cs  Cs5  1  0.250  0.980  0.672  1.0
  Cs  Cs6  1  0.250  0.129  0.092  1.0
  Cs  Cs7  1  0.750  0.871  0.908  1.0
  Mn  Mn8  1  0.250  0.729  0.076  1.0
  Mn  Mn9  1  0.750  0.771  0.576  1.0
  Mn  Mn10  1  0.250  0.229  0.424  1.0
  Mn  Mn11  1  0.750  0.271  0.924  1.0
  Br  Br12  1  0.994  0.325  0.346  1.0
  Br  Br13  1  0.250  0.317  0.592  1.0
  Br  Br14  1  0.250  0.817  0.908  1.0
  Br  Br15  1  0.506  0.825  0.154  1.0
  Br  Br16  1  0.494  0.175  0.846  1.0
  Br  Br17  1  0.006  0.175  0.846  1.0
  Br  Br18  1  0.006  0.675  0.654  1.0
  Br  Br19  1  0.750  0.011  0.596  1.0
  Br  Br20  1  0.494  0.675  0.654  1.0
  Br  Br21  1  0.750  0.511  0.904  1.0
  Br  Br22  1  0.994  0.825  0.154  1.0
  Br  Br23  1  0.506  0.325  0.346  1.0
  Br  Br24  1  0.250  0.489  0.096  1.0
  Br  Br25  1  0.250  0.989  0.404  1.0
  Br  Br26  1  0.750  0.683  0.408  1.0
  Br  Br27  1  0.750  0.183  0.092  1.0
[/CIF]
.