data_MnNiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   4.55
_cell_angle_alpha   97.75
_cell_angle_beta   97.75
_cell_angle_gamma   104.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNiP2O7
_chemical_formula_sum   'Mn1 Ni1 P2 O7'
_cell_volume   124.16
_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
  Mn  Mn0  1  0.8  0.26  0.22  1.0
  Ni  Ni1  1  0.8  0.06  0.22  1.0
  P  P2  1  0.81  0.8  0.03  1.0
  P  P3  1  0.79  0.8  0.41  1.0
  O  O4  1  0.3  0.46  0.0  1.0
  O  O5  1  0.61  0.88  0.26  1.0
  O  O6  1  0.99  0.88  0.17  1.0
  O  O7  1  0.19  0.58  0.17  1.0
  O  O8  1  0.41  0.58  0.27  1.0
  O  O9  1  0.35  0.62  0.5  1.0
  O  O10  1  0.25  0.62  0.94  1.0

data_MnNiP2O7
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.55
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   104.23
_cell_angle_beta   97.75
_cell_angle_gamma   97.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNiP2O7
_chemical_formula_sum   'Mn1 Ni1 P2 O7'
_cell_volume   124.16
_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
  Mn  Mn0  1  0.22  0.8  0.26  1.0
  Ni  Ni1  1  0.22  0.8  0.06  1.0
  P  P2  1  0.03  0.81  0.8  1.0
  P  P3  1  0.41  0.79  0.8  1.0
  O  O4  1  -0.0  0.3  0.46  1.0
  O  O5  1  0.17  0.19  0.58  1.0
  O  O6  1  0.17  0.99  0.88  1.0
  O  O7  1  0.26  0.61  0.88  1.0
  O  O8  1  0.27  0.41  0.58  1.0
  O  O9  1  0.5  0.35  0.62  1.0
  O  O10  1  0.94  0.25  0.62  1.0

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