The material described by Ce4Ga5Br2 crystallizes in the monoclinic Pm space group. There are eight inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 6-coordinate geometry to one Ga(7), one Ga(8), two equivalent Ga(3), two equivalent Ga(4), one Br(2), and two equivalent Br(3) atoms. In the second Ce site, Ce(2) is bonded in a 6-coordinate geometry to one Ga(7), one Ga(8), two equivalent Ga(3), two equivalent Ga(4), one Br(1), and two equivalent Br(4) atoms. In the third Ce site, Ce(3) is bonded in a 6-coordinate geometry to one Ga(10), one Ga(9), two equivalent Ga(5), two equivalent Ga(6), one Br(2), and two equivalent Br(4) atoms. In the fourth Ce site, Ce(4) is bonded in a 6-coordinate geometry to one Ga(10), one Ga(9), two equivalent Ga(5), two equivalent Ga(6), one Br(1), and two equivalent Br(3) atoms. In the fifth Ce site, Ce(5) is bonded in a 10-coordinate geometry to one Ga(3), one Ga(5), two equivalent Ga(1), two equivalent Ga(10), two equivalent Ga(7), and two equivalent Br(2) atoms. In the sixth Ce site, Ce(6) is bonded in a 10-coordinate geometry to one Ga(4), one Ga(6), two equivalent Ga(2), two equivalent Ga(8), two equivalent Ga(9), and two equivalent Br(1) atoms. In the seventh Ce site, Ce(7) is bonded in a 11-coordinate geometry to one Ga(3), one Ga(6), two equivalent Ga(1), two equivalent Ga(2), two equivalent Ga(7), two equivalent Ga(9), and one Br(4) atom. In the eighth Ce site, Ce(8) is bonded in a 11-coordinate geometry to one Ga(4), one Ga(5), two equivalent Ga(1), two equivalent Ga(10), two equivalent Ga(2), two equivalent Ga(8), and one Br(3) atom. There are ten inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to two equivalent Ce(5), two equivalent Ce(7), two equivalent Ce(8), one Ga(10), one Ga(2), and one Ga(7) atom. In the second Ga site, Ga(2) is bonded in a 9-coordinate geometry to two equivalent Ce(6), two equivalent Ce(7), two equivalent Ce(8), one Ga(1), one Ga(8), and one Ga(9) atom. In the third Ga site, Ga(3) is bonded in a 9-coordinate geometry to one Ce(5), one Ce(7), two equivalent Ce(1), two equivalent Ce(2), one Ga(4), and two equivalent Ga(7) atoms. In the fourth Ga site, Ga(4) is bonded in a 9-coordinate geometry to one Ce(6), one Ce(8), two equivalent Ce(1), two equivalent Ce(2), one Ga(3), and two equivalent Ga(8) atoms. In the fifth Ga site, Ga(5) is bonded in a 9-coordinate geometry to one Ce(5), one Ce(8), two equivalent Ce(3), two equivalent Ce(4), one Ga(6), and two equivalent Ga(10) atoms. In the sixth Ga site, Ga(6) is bonded in a 9-coordinate geometry to one Ce(6), one Ce(7), two equivalent Ce(3), two equivalent Ce(4), one Ga(5), and two equivalent Ga(9) atoms. In the seventh Ga site, Ga(7) is bonded in a 9-coordinate geometry to one Ce(1), one Ce(2), two equivalent Ce(5), two equivalent Ce(7), one Ga(1), and two equivalent Ga(3) atoms. In the eighth Ga site, Ga(8) is bonded in a 9-coordinate geometry to one Ce(1), one Ce(2), two equivalent Ce(6), two equivalent Ce(8), one Ga(2), and two equivalent Ga(4) atoms. In the ninth Ga site, Ga(9) is bonded in a 9-coordinate geometry to one Ce(3), one Ce(4), two equivalent Ce(6), two equivalent Ce(7), one Ga(2), and two equivalent Ga(6) atoms. In the tenth Ga site, Ga(10) is bonded in a 9-coordinate geometry to one Ce(3), one Ce(4), two equivalent Ce(5), two equivalent Ce(8), one Ga(1), and two equivalent Ga(5) atoms. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a rectangular see-saw-like geometry to one Ce(2), one Ce(4), and two equivalent Ce(6) atoms. In the second Br site, Br(2) is bonded in a rectangular see-saw-like geometry to one Ce(1), one Ce(3), and two equivalent Ce(5) atoms. In the third Br site, Br(3) is bonded to one Ce(8), two equivalent Ce(1), and two equivalent Ce(4) atoms to form edge-sharing BrCe5 square pyramids. In the fourth Br site, Br(4) is bonded to one Ce(7), two equivalent Ce(2), and two equivalent Ce(3) atoms to form edge-sharing BrCe5 square pyramids. is represented by the CIF card [CIF]
data_Ce4Ga5Br2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.557
_cell_length_b   11.541
_cell_length_c   4.262
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   93.389
_symmetry_Int_Tables_number   1
_cell_volume   567.453
_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
  Ce  Ce0  1  0.674  0.039  0.500  1.0
  Ce  Ce1  1  0.326  0.960  0.500  1.0
  Ce  Ce2  1  0.040  0.674  0.500  1.0
  Ce  Ce3  1  0.960  0.326  0.500  1.0
  Ce  Ce4  1  0.729  0.730  0.000  1.0
  Ce  Ce5  1  0.271  0.271  0.000  1.0
  Ce  Ce6  1  0.370  0.630  0.000  1.0
  Ce  Ce7  1  0.630  0.370  0.000  1.0
  Ga  Ga8  1  0.579  0.579  0.500  1.0
  Ga  Ga9  1  0.421  0.421  0.500  1.0
  Ga  Ga10  1  0.538  0.900  0.000  1.0
  Ga  Ga11  1  0.461  0.100  0.000  1.0
  Ga  Ga12  1  0.900  0.538  0.000  1.0
  Ga  Ga13  1  0.100  0.462  0.000  1.0
  Ga  Ga14  1  0.512  0.783  0.500  1.0
  Ga  Ga15  1  0.489  0.218  0.500  1.0
  Ga  Ga16  1  0.218  0.489  0.500  1.0
  Ga  Ga17  1  0.782  0.511  0.500  1.0
  Br  Br18  1  0.124  0.124  0.500  1.0
  Br  Br19  1  0.876  0.876  0.500  1.0
  Br  Br20  1  0.825  0.176  0.000  1.0
  Br  Br21  1  0.176  0.824  0.000  1.0
[/CIF]
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The material described by Ce4Ga5Br2 crystallizes in the monoclinic Pm space group. There are eight inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 6-coordinate geometry to one Ga(7), one Ga(8), two equivalent Ga(3), two equivalent Ga(4), one Br(2), and two equivalent Br(3) atoms. In the second Ce site, Ce(2) is bonded in a 6-coordinate geometry to one Ga(7), one Ga(8), two equivalent Ga(3), two equivalent Ga(4), one Br(1), and two equivalent Br(4) atoms. In the third Ce site, Ce(3) is bonded in a 6-coordinate geometry to one Ga(10), one Ga(9), two equivalent Ga(5), two equivalent Ga(6), one Br(2), and two equivalent Br(4) atoms. In the fourth Ce site, Ce(4) is bonded in a 6-coordinate geometry to one Ga(10), one Ga(9), two equivalent Ga(5), two equivalent Ga(6), one Br(1), and two equivalent Br(3) atoms. In the fifth Ce site, Ce(5) is bonded in a 10-coordinate geometry to one Ga(3), one Ga(5), two equivalent Ga(1), two equivalent Ga(10), two equivalent Ga(7), and two equivalent Br(2) atoms. In the sixth Ce site, Ce(6) is bonded in a 10-coordinate geometry to one Ga(4), one Ga(6), two equivalent Ga(2), two equivalent Ga(8), two equivalent Ga(9), and two equivalent Br(1) atoms. In the seventh Ce site, Ce(7) is bonded in a 11-coordinate geometry to one Ga(3), one Ga(6), two equivalent Ga(1), two equivalent Ga(2), two equivalent Ga(7), two equivalent Ga(9), and one Br(4) atom. In the eighth Ce site, Ce(8) is bonded in a 11-coordinate geometry to one Ga(4), one Ga(5), two equivalent Ga(1), two equivalent Ga(10), two equivalent Ga(2), two equivalent Ga(8), and one Br(3) atom. There are ten inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 9-coordinate geometry to two equivalent Ce(5), two equivalent Ce(7), two equivalent Ce(8), one Ga(10), one Ga(2), and one Ga(7) atom. In the second Ga site, Ga(2) is bonded in a 9-coordinate geometry to two equivalent Ce(6), two equivalent Ce(7), two equivalent Ce(8), one Ga(1), one Ga(8), and one Ga(9) atom. In the third Ga site, Ga(3) is bonded in a 9-coordinate geometry to one Ce(5), one Ce(7), two equivalent Ce(1), two equivalent Ce(2), one Ga(4), and two equivalent Ga(7) atoms. In the fourth Ga site, Ga(4) is bonded in a 9-coordinate geometry to one Ce(6), one Ce(8), two equivalent Ce(1), two equivalent Ce(2), one Ga(3), and two equivalent Ga(8) atoms. In the fifth Ga site, Ga(5) is bonded in a 9-coordinate geometry to one Ce(5), one Ce(8), two equivalent Ce(3), two equivalent Ce(4), one Ga(6), and two equivalent Ga(10) atoms. In the sixth Ga site, Ga(6) is bonded in a 9-coordinate geometry to one Ce(6), one Ce(7), two equivalent Ce(3), two equivalent Ce(4), one Ga(5), and two equivalent Ga(9) atoms. In the seventh Ga site, Ga(7) is bonded in a 9-coordinate geometry to one Ce(1), one Ce(2), two equivalent Ce(5), two equivalent Ce(7), one Ga(1), and two equivalent Ga(3) atoms. In the eighth Ga site, Ga(8) is bonded in a 9-coordinate geometry to one Ce(1), one Ce(2), two equivalent Ce(6), two equivalent Ce(8), one Ga(2), and two equivalent Ga(4) atoms. In the ninth Ga site, Ga(9) is bonded in a 9-coordinate geometry to one Ce(3), one Ce(4), two equivalent Ce(6), two equivalent Ce(7), one Ga(2), and two equivalent Ga(6) atoms. In the tenth Ga site, Ga(10) is bonded in a 9-coordinate geometry to one Ce(3), one Ce(4), two equivalent Ce(5), two equivalent Ce(8), one Ga(1), and two equivalent Ga(5) atoms. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a rectangular see-saw-like geometry to one Ce(2), one Ce(4), and two equivalent Ce(6) atoms. In the second Br site, Br(2) is bonded in a rectangular see-saw-like geometry to one Ce(1), one Ce(3), and two equivalent Ce(5) atoms. In the third Br site, Br(3) is bonded to one Ce(8), two equivalent Ce(1), and two equivalent Ce(4) atoms to form edge-sharing BrCe5 square pyramids. In the fourth Br site, Br(4) is bonded to one Ce(7), two equivalent Ce(2), and two equivalent Ce(3) atoms to form edge-sharing BrCe5 square pyramids. is represented by the CIF card [CIF]
data_Ce4Ga5Br2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.557
_cell_length_b   11.541
_cell_length_c   4.262
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   93.389
_symmetry_Int_Tables_number   1
_cell_volume   567.453
_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
  Ce  Ce0  1  0.674  0.039  0.500  1.0
  Ce  Ce1  1  0.326  0.960  0.500  1.0
  Ce  Ce2  1  0.040  0.674  0.500  1.0
  Ce  Ce3  1  0.960  0.326  0.500  1.0
  Ce  Ce4  1  0.729  0.730  0.000  1.0
  Ce  Ce5  1  0.271  0.271  0.000  1.0
  Ce  Ce6  1  0.370  0.630  0.000  1.0
  Ce  Ce7  1  0.630  0.370  0.000  1.0
  Ga  Ga8  1  0.579  0.579  0.500  1.0
  Ga  Ga9  1  0.421  0.421  0.500  1.0
  Ga  Ga10  1  0.538  0.900  0.000  1.0
  Ga  Ga11  1  0.461  0.100  0.000  1.0
  Ga  Ga12  1  0.900  0.538  0.000  1.0
  Ga  Ga13  1  0.100  0.462  0.000  1.0
  Ga  Ga14  1  0.512  0.783  0.500  1.0
  Ga  Ga15  1  0.489  0.218  0.500  1.0
  Ga  Ga16  1  0.218  0.489  0.500  1.0
  Ga  Ga17  1  0.782  0.511  0.500  1.0
  Br  Br18  1  0.124  0.124  0.500  1.0
  Br  Br19  1  0.876  0.876  0.500  1.0
  Br  Br20  1  0.825  0.176  0.000  1.0
  Br  Br21  1  0.176  0.824  0.000  1.0
[/CIF]
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