data_Y2MnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64
_cell_length_b   6.64
_cell_length_c   6.64
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2MnO4
_chemical_formula_sum   'Y4 Mn2 O8'
_cell_volume   206.56
_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
  Y  Y10  1  0.52  0.52  0.86  1.0
  Y  Y11  1  0.52  0.86  0.52  1.0
  Y  Y12  1  0.86  0.52  0.52  1.0
  Y  Y13  1  0.86  0.86  0.86  1.0
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.35  0.35  0.35  1.0
  O  O2  1  0.59  0.79  0.79  1.0
  O  O3  1  0.59  0.59  0.59  1.0
  O  O4  1  0.79  0.59  0.79  1.0
  O  O5  1  0.94  0.94  0.14  1.0
  O  O6  1  0.79  0.79  0.59  1.0
  O  O7  1  0.94  0.14  0.94  1.0
  O  O8  1  0.14  0.14  0.14  1.0
  O  O9  1  0.14  0.94  0.94  1.0

data_Y2MnO4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.64
_cell_length_b   6.64
_cell_length_c   16.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Y2MnO4
_chemical_formula_sum   'Y12 Mn6 O24'
_cell_volume   619.67
_cell_formula_units_Z   6
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  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  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'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Y  Y0  9  0.1  0.55  0.03  1.0
  Y  Y1  3  0.0  0.0  0.14  1.0
  Mn  Mn2  3  0.0  0.0  0.0  1.0
  Mn  Mn3  3  0.0  0.0  0.65  1.0
  O  O4  9  0.07  0.13  1.0  1.0
  O  O5  9  0.13  0.07  0.27  1.0
  O  O6  3  0.0  0.0  0.41  1.0
  O  O7  3  0.0  0.0  0.86  1.0

Y Y Y Y Mn Mn O O O O O O O O
Y Y Y Y Mn Mn O O O O O O O O 0 7 o o o 0 5 o o + 1 7 o o o 1 5 o + o 2 7 o o o 2 5 + o o 3 10 o o o 3 8 o o o 3 6 o o o 3 4 + + + 3 13 + o o 3 11 o + o 3 9 o o + 4 9 - - o 4 11 - o - 4 13 o - - 4 12 o o o 6 8 o o o 6 10 o o o 8 10 o o o 9 12 + + o 11 12 + o + 12 13 o - - 