data_U2FeS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.85
_cell_length_b   7.85
_cell_length_c   6.92
_cell_angle_alpha   96.91
_cell_angle_beta   96.91
_cell_angle_gamma   45.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U2FeS5
_chemical_formula_sum   'U4 Fe2 S10'
_cell_volume   300.33
_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
  U  U12  1  0.75  0.25  0.59  1.0
  U  U13  1  0.3  0.75  0.02  1.0
  U  U14  1  0.29  0.25  0.84  1.0
  U  U15  1  0.84  0.75  0.27  1.0
  Fe  Fe0  1  0.62  0.51  0.0  1.0
  Fe  Fe1  1  0.17  0.49  0.43  1.0
  S  S2  1  0.02  0.43  0.72  1.0
  S  S3  1  0.57  0.57  0.15  1.0
  S  S4  1  0.19  0.31  0.93  1.0
  S  S5  1  0.74  0.69  0.36  1.0
  S  S6  1  0.17  0.49  0.12  1.0
  S  S7  1  0.72  0.51  0.55  1.0
  S  S8  1  0.86  0.49  0.31  1.0
  S  S9  1  0.41  0.51  0.74  1.0
  S  S10  1  0.85  0.31  0.5  1.0
  S  S11  1  0.4  0.69  0.93  1.0

data_U2FeS5
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.04
_cell_length_b   6.92
_cell_length_c   7.85
_cell_angle_alpha   96.91
_cell_angle_beta   112.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U2FeS5
_chemical_formula_sum   'U4 Fe2 S10'
_cell_volume   300.33
_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
  U  U0  1  0.25  0.59  1.0  1.0
  U  U1  1  0.25  0.84  0.53  1.0
  U  U2  1  0.75  0.02  0.05  1.0
  U  U3  1  0.75  0.27  0.59  1.0
  Fe  Fe4  1  0.49  0.43  0.66  1.0
  Fe  Fe5  1  0.51  -0.0  0.13  1.0
  S  S6  1  0.31  0.5  0.16  1.0
  S  S7  1  0.31  0.93  0.5  1.0
  S  S8  1  0.43  0.72  0.45  1.0
  S  S9  1  0.49  0.12  0.66  1.0
  S  S10  1  0.49  0.31  0.35  1.0
  S  S11  1  0.51  0.55  0.23  1.0
  S  S12  1  0.51  0.74  0.93  1.0
  S  S13  1  0.57  0.15  0.14  1.0
  S  S14  1  0.69  0.36  0.42  1.0
  S  S15  1  0.69  0.93  0.08  1.0

U U U U Fe Fe S S S S S S S S S S
U U U U Fe Fe S S S S S S S S S S 0 14 o o o 1 15 o o - 2 8 o o o 2 6 o o o 3 9 o o o 3 5 + o o 4 7 o o o 5 10 o o o 5 12 - o o 5 6 o o o 5 9 - o o 6 8 o o o 8 10 o o + 9 12 o o o 11 14 o o o 13 15 o o o 