data_CsFeSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.87
_cell_length_b   9.62
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsFeSiO4
_chemical_formula_sum   'Cs4 Fe4 Si4 O16'
_cell_volume   473.82
_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  0.44  0.78  0.76  1.0
  Cs  Cs1  1  0.85  0.6  0.54  1.0
  Cs  Cs2  1  0.01  0.03  0.76  1.0
  Cs  Cs3  1  0.42  0.84  0.54  1.0
  Fe  Fe4  1  0.09  0.83  0.66  1.0
  Fe  Fe5  1  0.21  0.01  0.44  1.0
  Fe  Fe6  1  0.66  0.61  0.66  1.0
  Fe  Fe7  1  0.77  0.8  0.44  1.0
  Si  Si24  1  0.24  0.76  0.44  1.0
  Si  Si25  1  0.06  0.58  0.67  1.0
  Si  Si26  1  0.8  0.05  0.44  1.0
  Si  Si27  1  0.63  0.86  0.67  1.0
  O  O8  1  0.61  0.72  0.49  1.0
  O  O9  1  0.45  0.13  0.13  1.0
  O  O10  1  0.49  0.53  0.53  1.0
  O  O11  1  0.57  0.08  0.26  1.0
  O  O12  1  0.73  0.26  0.04  1.0
  O  O13  1  0.81  0.35  0.31  1.0
  O  O14  1  0.85  0.32  0.35  1.0
  O  O15  1  0.69  0.54  0.71  1.0
  O  O16  1  0.18  0.09  0.49  1.0
  O  O17  1  0.01  0.3  0.13  1.0
  O  O18  1  0.05  0.28  0.53  1.0
  O  O19  1  0.13  0.36  0.26  1.0
  O  O20  1  0.3  0.55  0.04  1.0
  O  O21  1  0.38  0.09  0.31  1.0
  O  O22  1  0.42  0.49  0.35  1.0
  O  O23  1  0.25  0.9  0.71  1.0

data_CsFeSiO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.55
_cell_length_b   8.87
_cell_length_c   9.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsFeSiO4
_chemical_formula_sum   'Cs4 Fe4 Si4 O16'
_cell_volume   473.82
_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  0.54  0.42  0.84  1.0
  Cs  Cs1  1  0.54  0.85  0.6  1.0
  Cs  Cs2  1  0.76  0.01  0.03  1.0
  Cs  Cs3  1  0.76  0.44  0.78  1.0
  Fe  Fe4  1  0.44  0.21  0.01  1.0
  Fe  Fe5  1  0.44  0.77  0.8  1.0
  Fe  Fe6  1  0.66  0.09  0.83  1.0
  Fe  Fe7  1  0.66  0.66  0.61  1.0
  Si  Si8  1  0.44  0.24  0.76  1.0
  Si  Si9  1  0.44  0.8  0.05  1.0
  Si  Si10  1  0.67  0.06  0.58  1.0
  Si  Si11  1  0.67  0.63  0.86  1.0
  O  O12  1  0.04  0.3  0.55  1.0
  O  O13  1  0.04  0.73  0.26  1.0
  O  O14  1  0.13  0.01  0.3  1.0
  O  O15  1  0.13  0.45  0.13  1.0
  O  O16  1  0.26  0.13  0.36  1.0
  O  O17  1  0.26  0.57  0.08  1.0
  O  O18  1  0.31  0.38  0.09  1.0
  O  O19  1  0.31  0.81  0.35  1.0
  O  O20  1  0.35  0.42  0.49  1.0
  O  O21  1  0.35  0.85  0.32  1.0
  O  O22  1  0.49  0.18  0.09  1.0
  O  O23  1  0.49  0.61  0.72  1.0
  O  O24  1  0.53  0.05  0.28  1.0
  O  O25  1  0.53  0.49  0.53  1.0
  O  O26  1  0.71  0.25  0.9  1.0
  O  O27  1  0.71  0.69  0.54  1.0

Cs Cs Cs Cs Fe Fe Fe Fe Si Si Si Si O O O O O O O O O O O O O O O O
CsFeSiO4 crystallizes in the triclinic P1 space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 3-coordinate geometry to one Cs(4), one Si(4), one O(13), one O(16), and one O(3) atom. The Cs(1)-Cs(4) bond length is 1.36 Å. The Cs(1)-Si(4) bond length is 1.88 Å. The Cs(1)-O(13) bond length is 3.01 Å. The Cs(1)-O(16) bond length is 2.03 Å. The Cs(1)-O(3) bond length is 2.77 Å. In the second Cs site, Cs(2) is bonded in a 5-coordinate geometry to one Fe(3), one Fe(4), one Si(2), one O(6), and one O(8) atom. The Cs(2)-Fe(3) bond length is 1.86 Å. The Cs(2)-Fe(4) bond length is 2.15 Å. The Cs(2)-Si(2) bond length is 1.97 Å. The Cs(2)-O(6) bond length is 2.77 Å. The Cs(2)-O(8) bond length is 1.85 Å. In the third Cs site, Cs(3) is bonded in a 6-coordinate geometry to one Fe(1), one Si(3), one O(10), one O(11), one O(16), one O(5), and one O(9) atom. The Cs(3)-Fe(1) bond length is 2.15 Å. The Cs(3)-Si(3) bond length is 2.56 Å. The Cs(3)-O(10) bond length is 3.33 Å. The Cs(3)-O(11) bond length is 2.77 Å. The Cs(3)-O(16) bond length is 2.50 Å. The Cs(3)-O(5) bond length is 3.68 Å. The Cs(3)-O(9) bond length is 2.21 Å. In the fourth Cs site, Cs(4) is bonded in a 6-coordinate geometry to one Cs(1), one Si(1), one Si(4), one O(1), one O(14), one O(16), and one O(4) atom. The Cs(4)-Si(1) bond length is 1.88 Å. The Cs(4)-Si(4) bond length is 1.97 Å. The Cs(4)-O(1) bond length is 2.03 Å. The Cs(4)-O(14) bond length is 2.77 Å. The Cs(4)-O(16) bond length is 1.85 Å. The Cs(4)-O(4) bond length is 3.04 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 1-coordinate geometry to one Cs(3), one Si(1), and one O(16) atom. The Fe(1)-Si(1) bond length is 1.87 Å. The Fe(1)-O(16) bond length is 1.64 Å. In the second Fe site, Fe(2) is bonded in a distorted single-bond geometry to one O(14), one O(16), and one O(9) atom. The Fe(2)-O(14) bond length is 1.86 Å. The Fe(2)-O(16) bond length is 1.90 Å. The Fe(2)-O(9) bond length is 0.81 Å. In the third Fe site, Fe(3) is bonded in a 2-coordinate geometry to one Cs(2), one O(1), one O(3), and one O(8) atom. The Fe(3)-O(1) bond length is 1.52 Å. The Fe(3)-O(3) bond length is 1.86 Å. The Fe(3)-O(8) bond length is 0.81 Å. In the fourth Fe site, Fe(4) is bonded in a 1-coordinate geometry to one Cs(2) and one O(1) atom. The Fe(4)-O(1) bond length is 1.64 Å. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 3-coordinate geometry to one Cs(4), one Fe(1), and one O(16) atom. The Si(1)-O(16) bond length is 2.00 Å. In the second Si site, Si(2) is bonded in a single-bond geometry to one Cs(2) atom. In the third Si site, Si(3) is bonded in a 2-coordinate geometry to one Cs(3) and one O(4) atom. The Si(3)-O(4) bond length is 2.36 Å. In the fourth Si site, Si(4) is bonded in a 1-coordinate geometry to one Cs(1), one Cs(4), and one O(1) atom. The Si(4)-O(1) bond length is 1.66 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Cs(4), one Fe(3), one Fe(4), and one Si(4) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one O(14) and one O(4) atom. The O(2)-O(14) bond length is 1.25 Å. The O(2)-O(4) bond length is 1.41 Å. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cs(1), one Fe(3), and one O(15) atom. The O(3)-O(15) bond length is 1.25 Å. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Cs(4), one Si(3), one O(14), and one O(2) atom. The O(4)-O(14) bond length is 1.68 Å. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Cs(3) and one O(6) atom. The O(5)-O(6) bond length is 1.86 Å. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cs(2), one O(5), and one O(7) atom. The O(6)-O(7) bond length is 0.47 Å. In the seventh O site, O(7) is bonded in a single-bond geometry to one O(10) and one O(6) atom. The O(7)-O(10) bond length is 1.89 Å. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Cs(2) and one Fe(3) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Cs(3) and one Fe(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Cs(3), one O(12), and one O(7) atom. The O(10)-O(12) bond length is 1.41 Å. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Cs(3) and one O(12) atom. The O(11)-O(12) bond length is 1.86 Å. In the twelfth O site, O(12) is bonded in an L-shaped geometry to one O(10) and one O(11) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one Cs(1) atom. In the fourteenth O site, O(14) is bonded in a 1-coordinate geometry to one Cs(4), one Fe(2), one O(2), and one O(4) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one O(3) atom. In the sixteenth O site, O(16) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(3), one Cs(4), one Fe(1), one Fe(2), and one Si(1) atom.