data_ErFe4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   6.46
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErFe4(CuO4)3
_chemical_formula_sum   'Er1 Fe4 Cu3 O12'
_cell_volume   207.24
_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  0.0  0.0  1.0
  Fe  Fe1  1  0.86  0.86  0.14  1.0
  Fe  Fe2  1  0.14  0.86  0.86  1.0
  Fe  Fe3  1  0.86  0.14  0.86  1.0
  Fe  Fe4  1  0.86  0.86  0.86  1.0
  Cu  Cu5  1  0.0  0.73  0.0  1.0
  Cu  Cu6  1  0.73  0.0  0.0  1.0
  Cu  Cu7  1  0.0  0.0  0.73  1.0
  O  O8  1  0.17  0.0  0.23  1.0
  O  O9  1  0.56  0.73  0.5  1.0
  O  O10  1  0.44  0.73  0.5  1.0
  O  O11  1  0.29  0.0  0.23  1.0
  O  O12  1  0.0  0.23  0.17  1.0
  O  O13  1  0.73  0.5  0.56  1.0
  O  O14  1  0.73  0.5  0.44  1.0
  O  O15  1  0.0  0.23  0.29  1.0
  O  O16  1  0.23  0.17  0.0  1.0
  O  O17  1  0.5  0.56  0.73  1.0
  O  O18  1  0.5  0.44  0.73  1.0
  O  O19  1  0.23  0.29  0.0  1.0

data_ErFe4(CuO4)3
_symmetry_space_group_name_H-M   R3
_cell_length_a   10.54
_cell_length_b   10.54
_cell_length_c   6.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   ErFe4(CuO4)3
_chemical_formula_sum   'Er3 Fe12 Cu9 O36'
_cell_volume   621.71
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+2/3, y+1/3, z+1/3'
  5  '-y+2/3, x-y+1/3, z+1/3'
  6  '-x+y+2/3, -x+1/3, z+1/3'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
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  3  0.0  0.0  0.0  1.0
  Fe  Fe1  9  0.18  0.09  0.95  1.0
  Fe  Fe2  3  0.0  0.0  0.86  1.0
  Cu  Cu3  9  0.09  0.18  0.91  1.0
  O  O4  9  0.04  0.91  0.13  1.0
  O  O5  9  0.06  0.17  0.17  1.0
  O  O6  9  0.13  0.04  0.6  1.0
  O  O7  9  0.17  0.12  0.56  1.0

Er Fe Fe Fe Fe Cu Cu Cu O O O O O O O O O O O O
Er Fe Fe Fe Fe Cu Cu Cu O O O O O O O O O O O O 0 4 - - - 0 1 - - o 0 2 o - - 0 3 - o - 0 5 o - o 0 6 - o o 0 7 o o - 1 15 + + o 1 6 o + o 1 5 + o o 1 8 + + o 1 4 o o - 2 5 o o + 2 7 o + o 2 16 o + + 2 4 - o o 2 11 o + + 3 6 o o + 3 7 + o o 3 4 o - o 3 19 + o + 3 12 + o + 4 5 + o + 4 6 o + + 4 7 + + o 5 11 o + o 5 8 o + o 6 15 + o o 6 12 + o o 7 19 o o + 7 16 o o + 8 11 o o o 9 10 o o o 12 15 o o o 13 14 o o o 16 19 o o o 17 18 o o o 