data_BaTmFe4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   119.08
_cell_angle_beta   119.08
_cell_angle_gamma   91.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTmFe4O7
_chemical_formula_sum   'Ba1 Tm1 Fe4 O7'
_cell_volume   187.46
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.0  0.0  0.46  1.0
  Tm  Tm1  1  0.24  0.0  0.23  1.0
  Fe  Fe2  1  0.16  0.8  0.18  1.0
  Fe  Fe3  1  0.84  0.68  0.18  1.0
  Fe  Fe4  1  0.56  0.09  0.28  1.0
  Fe  Fe5  1  0.44  0.4  0.28  1.0
  O  O6  1  0.43  0.32  0.4  1.0
  O  O7  1  0.81  0.92  0.95  1.0
  O  O8  1  0.56  0.81  0.05  1.0
  O  O9  1  0.68  0.43  0.51  1.0
  O  O10  1  0.0  0.24  0.44  1.0
  O  O11  1  0.0  0.24  0.01  1.0
  O  O12  1  0.0  0.0  0.0  1.0

data_BaTmFe4O7
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   91.61
_cell_angle_beta   119.08
_cell_angle_gamma   119.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTmFe4O7
_chemical_formula_sum   'Ba1 Tm1 Fe4 O7'
_cell_volume   187.46
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.46  0.0  0.0  1.0
  Tm  Tm1  1  0.23  0.24  0.0  1.0
  Fe  Fe2  1  0.18  0.16  0.8  1.0
  Fe  Fe3  1  0.18  0.84  0.68  1.0
  Fe  Fe4  1  0.28  0.56  0.09  1.0
  Fe  Fe5  1  0.28  0.44  0.4  1.0
  O  O6  1  0.0  0.0  0.0  1.0
  O  O7  1  0.01  -0.0  0.24  1.0
  O  O8  1  0.05  0.56  0.81  1.0
  O  O9  1  0.4  0.43  0.32  1.0
  O  O10  1  0.44  -0.0  0.24  1.0
  O  O11  1  0.51  0.68  0.43  1.0
  O  O12  1  0.95  0.81  0.92  1.0

Ba Tm Fe Fe Fe Fe O O O O O O O
Ba Tm Fe Fe Fe Fe O O O O O O O 0 3 - - o 0 10 o o o 1 2 o - o 1 4 o o o 2 3 - o o 3 8 o o o 4 6 o o o 4 8 o - o 4 9 o o o 5 6 o o o 5 9 o o o 6 9 o o o 7 12 + + + 11 12 o o o 