data_Tm2FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   6.47
_cell_angle_alpha   119.29
_cell_angle_beta   119.29
_cell_angle_gamma   91.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2FeO4
_chemical_formula_sum   'Tm4 Fe2 O8'
_cell_volume   193.31
_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
  Tm  Tm10  1  0.0  0.63  0.66  1.0
  Tm  Tm11  1  0.27  0.63  0.13  1.0
  Tm  Tm12  1  0.63  0.0  0.39  1.0
  Tm  Tm13  1  0.63  0.27  0.87  1.0
  Fe  Fe0  1  0.0  0.27  0.26  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  O  O2  1  0.75  0.0  0.17  1.0
  O  O3  1  0.79  0.0  0.17  1.0
  O  O4  1  0.27  0.48  0.36  1.0
  O  O5  1  0.27  0.75  0.91  1.0
  O  O6  1  0.27  0.52  0.36  1.0
  O  O7  1  0.0  0.52  0.43  1.0
  O  O8  1  0.75  0.27  0.09  1.0
  O  O9  1  0.52  0.0  0.62  1.0

data_Tm2FeO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   6.47
_cell_angle_alpha   91.23
_cell_angle_beta   119.29
_cell_angle_gamma   119.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2FeO4
_chemical_formula_sum   'Tm4 Fe2 O8'
_cell_volume   193.31
_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
  Tm  Tm0  1  0.13  0.27  0.63  1.0
  Tm  Tm1  1  0.39  0.63  0.0  1.0
  Tm  Tm2  1  0.66  -0.0  0.63  1.0
  Tm  Tm3  1  0.87  0.63  0.27  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0
  Fe  Fe5  1  0.26  -0.0  0.27  1.0
  O  O6  1  0.09  0.75  0.27  1.0
  O  O7  1  0.17  0.75  0.0  1.0
  O  O8  1  0.17  0.79  0.0  1.0
  O  O9  1  0.36  0.27  0.52  1.0
  O  O10  1  0.36  0.27  0.48  1.0
  O  O11  1  0.43  -0.0  0.52  1.0
  O  O12  1  0.62  0.52  0.0  1.0
  O  O13  1  0.91  0.27  0.75  1.0

Tm Tm Tm Tm Fe Fe O O O O O O O O
Tm2FeO4 crystallizes in the triclinic P1 space group. There are four inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a water-like geometry to one Fe(2), one O(4), and one O(6) atom. The Tm(1)-Fe(2) bond length is 2.33 Å. The Tm(1)-O(4) bond length is 1.48 Å. The Tm(1)-O(6) bond length is 1.27 Å. In the second Tm site, Tm(2) is bonded in a distorted trigonal non-coplanar geometry to one O(4), one O(5), and one O(8) atom. The Tm(2)-O(4) bond length is 1.94 Å. The Tm(2)-O(5) bond length is 1.94 Å. The Tm(2)-O(8) bond length is 2.39 Å. In the third Tm site, Tm(3) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(4), and one O(8) atom. The Tm(3)-O(1) bond length is 1.94 Å. The Tm(3)-O(4) bond length is 2.39 Å. The Tm(3)-O(8) bond length is 1.94 Å. In the fourth Tm site, Tm(4) is bonded in a water-like geometry to one O(7) and one O(8) atom. The Tm(4)-O(7) bond length is 1.27 Å. The Tm(4)-O(8) bond length is 1.48 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one Fe(2), one O(2), one O(3), one O(6), and one O(7) atom. The Fe(1)-Fe(2) bond length is 1.73 Å. The Fe(1)-O(2) bond length is 1.83 Å. The Fe(1)-O(3) bond length is 1.83 Å. The Fe(1)-O(6) bond length is 1.44 Å. The Fe(1)-O(7) bond length is 1.44 Å. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one Tm(1), one Fe(1), one O(2), one O(3), and one O(4) atom. The Fe(2)-O(2) bond length is 2.14 Å. The Fe(2)-O(3) bond length is 2.62 Å. The Fe(2)-O(4) bond length is 2.49 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Tm(3) and one O(2) atom. The O(1)-O(2) bond length is 0.23 Å. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one O(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Fe(1), one Fe(2), and one O(5) atom. The O(3)-O(5) bond length is 0.23 Å. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Tm(1), one Tm(2), one Tm(3), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Tm(2) and one O(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Tm(1) and one Fe(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Tm(4) and one Fe(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Tm(2), one Tm(3), and one Tm(4) atom.