data_Mn3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   60.79
_cell_angle_beta   60.79
_cell_angle_gamma   60.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3NiO8
_chemical_formula_sum   'Mn3 Ni1 O8'
_cell_volume   134.7
_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
  Mn  Mn0  1  0.55  0.84  0.32  1.0
  Mn  Mn1  1  0.0  0.33  0.32  1.0
  Mn  Mn2  1  0.45  0.84  0.32  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  O  O4  1  0.0  0.87  0.08  1.0
  O  O5  1  0.38  0.06  0.08  1.0
  O  O6  1  0.62  0.06  0.08  1.0
  O  O7  1  0.0  0.0  0.62  1.0
  O  O8  1  0.0  0.0  0.31  1.0
  O  O9  1  0.38  0.94  0.85  1.0
  O  O10  1  0.62  0.94  0.85  1.0
  O  O11  1  0.0  0.13  0.85  1.0

data_Mn3NiO8
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   60.79
_cell_angle_beta   60.79
_cell_angle_gamma   60.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3NiO8
_chemical_formula_sum   'Mn3 Ni1 O8'
_cell_volume   134.7
_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
  Mn  Mn0  1  0.16  0.45  0.68  1.0
  Mn  Mn1  1  0.16  0.55  0.68  1.0
  Mn  Mn2  1  0.67  0.0  0.68  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  O  O4  1  0.0  0.0  0.38  1.0
  O  O5  1  0.0  0.0  0.69  1.0
  O  O6  1  0.06  0.38  0.15  1.0
  O  O7  1  0.06  0.62  0.15  1.0
  O  O8  1  0.13  0.0  0.92  1.0
  O  O9  1  0.87  0.0  0.15  1.0
  O  O10  1  0.94  0.38  0.92  1.0
  O  O11  1  0.94  0.62  0.92  1.0

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