data_Tm3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   133.24
_cell_angle_beta   133.24
_cell_angle_gamma   68.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm3Fe
_chemical_formula_sum   'Tm3 Fe1'
_cell_volume   98.0
_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
  Tm  Tm1  1  0.0  0.0  0.74  1.0
  Tm  Tm2  1  0.0  0.27  0.37  1.0
  Tm  Tm3  1  0.27  0.0  0.37  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Tm3Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   124.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tm3Fe
_chemical_formula_sum   'Tm6 Fe2'
_cell_volume   196.01
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.36  0.36  0.1  1.0
  Tm  Tm1  2  0.0  0.0  0.74  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0

Tm Tm Tm Fe
Tm Tm Tm Fe 0 3 o o + 1 3 o o o 1 2 o o o 2 3 o o o 