data_Mn2ZnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   118.6
_cell_angle_beta   118.6
_cell_angle_gamma   92.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2ZnO4
_chemical_formula_sum   'Mn4 Zn2 O8'
_cell_volume   157.83
_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
  Mn  Mn0  1  0.54  0.08  0.96  1.0
  Mn  Mn1  1  0.54  0.0  0.13  1.0
  Mn  Mn2  1  0.0  0.54  0.21  1.0
  Mn  Mn3  1  0.08  0.54  0.04  1.0
  Zn  Zn4  1  0.0  0.08  0.08  1.0
  Zn  Zn5  1  0.0  0.0  0.0  1.0
  O  O6  1  0.51  0.83  0.17  1.0
  O  O7  1  0.25  0.43  0.0  1.0
  O  O8  1  0.91  0.57  0.0  1.0
  O  O9  1  0.43  0.83  0.09  1.0
  O  O10  1  0.17  0.43  0.25  1.0
  O  O11  1  0.91  0.64  0.08  1.0
  O  O12  1  0.64  0.17  0.17  1.0
  O  O13  1  0.64  0.25  0.92  1.0

data_Mn2ZnO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   92.44
_cell_angle_beta   118.6
_cell_angle_gamma   118.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2ZnO4
_chemical_formula_sum   'Mn4 Zn2 O8'
_cell_volume   157.83
_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
  Mn  Mn0  1  0.04  0.08  0.54  1.0
  Mn  Mn1  1  0.13  0.54  0.0  1.0
  Mn  Mn2  1  0.21  0.0  0.54  1.0
  Mn  Mn3  1  0.96  0.54  0.08  1.0
  Zn  Zn4  1  0.0  0.0  0.0  1.0
  Zn  Zn5  1  0.08  0.0  0.08  1.0
  O  O6  1  0.0  0.25  0.43  1.0
  O  O7  1  0.0  0.91  0.57  1.0
  O  O8  1  0.08  0.91  0.64  1.0
  O  O9  1  0.09  0.43  0.83  1.0
  O  O10  1  0.17  0.51  0.83  1.0
  O  O11  1  0.17  0.64  0.17  1.0
  O  O12  1  0.25  0.17  0.43  1.0
  O  O13  1  0.92  0.64  0.25  1.0

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