data_ErTiFe11C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   136.18
_cell_angle_beta   97.76
_cell_angle_gamma   98.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErTiFe11C
_chemical_formula_sum   'Er1 Ti1 Fe11 C1'
_cell_volume   176.16
_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
  Er  Er0  1  0.0  0.27  0.19  1.0
  Ti  Ti1  1  0.42  0.0  0.1  1.0
  Fe  Fe2  1  0.0  0.0  0.6  1.0
  Fe  Fe3  1  0.0  0.0  0.89  1.0
  Fe  Fe4  1  0.0  0.66  0.02  1.0
  Fe  Fe5  1  0.0  0.88  0.02  1.0
  Fe  Fe6  1  0.21  0.4  0.12  1.0
  Fe  Fe7  1  0.22  0.12  0.37  1.0
  Fe  Fe8  1  0.21  0.15  0.12  1.0
  Fe  Fe9  1  0.22  0.88  0.37  1.0
  Fe  Fe10  1  0.0  0.27  0.22  1.0
  Fe  Fe11  1  0.42  0.06  0.0  1.0
  Fe  Fe12  1  0.0  0.21  0.25  1.0
  C  C13  1  0.0  0.0  0.49  1.0

data_ErTiFe11C
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.85
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   81.75
_cell_angle_beta   68.09
_cell_angle_gamma   68.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErTiFe11C
_chemical_formula_sum   'Er1 Ti1 Fe11 C1'
_cell_volume   176.16
_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
  Er  Er0  1  0.73  0.0  0.08  1.0
  Ti  Ti1  1  0.42  0.58  0.9  1.0
  Fe  Fe2  1  0.0  0.0  0.11  1.0
  Fe  Fe3  1  0.0  0.0  0.4  1.0
  Fe  Fe4  1  0.06  0.79  0.03  1.0
  Fe  Fe5  1  0.09  0.78  0.75  1.0
  Fe  Fe6  1  0.12  0.0  0.87  1.0
  Fe  Fe7  1  0.34  0.78  0.51  1.0
  Fe  Fe8  1  0.34  0.0  0.64  1.0
  Fe  Fe9  1  0.36  0.58  0.06  1.0
  Fe  Fe10  1  0.73  0.0  0.05  1.0
  Fe  Fe11  1  0.79  0.0  0.96  1.0
  Fe  Fe12  1  0.81  0.79  0.28  1.0
  C  C13  1  0.0  0.0  0.51  1.0

Er Ti Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe C
Er Ti Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe C 0 10 o o o 0 3 o o - 0 6 o o o 0 8 o o o 1 11 o o o 1 8 o o o 2 13 o o o 3 12 o o + 3 10 o o + 3 5 o - + 3 8 o o + 3 6 o o + 4 5 o o o 4 7 o + o 4 9 o o o 5 12 o + o 5 8 o + o 5 7 o + o 6 10 o o o 6 8 o o o 7 13 o o o 7 12 o o o 7 8 o o o 7 9 o - o 8 12 o o o 8 10 o o o 8 11 o o o 9 13 o + o 10 12 o o o 