data_MgCr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.59
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   109.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2O7
_chemical_formula_sum   'Mg2 Cr4 O14'
_cell_volume   307.4
_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
  Mg  Mg0  1  0.81  0.8  0.54  1.0
  Mg  Mg1  1  0.06  0.09  0.75  1.0
  Cr  Cr2  1  0.66  0.92  0.76  1.0
  Cr  Cr3  1  0.21  0.21  0.53  1.0
  Cr  Cr4  1  0.18  0.49  0.7  1.0
  Cr  Cr5  1  0.68  0.19  0.59  1.0
  O  O6  1  0.73  0.43  0.58  1.0
  O  O7  1  0.14  0.73  0.71  1.0
  O  O8  1  1.0  0.07  0.98  1.0
  O  O9  1  0.87  0.78  0.31  1.0
  O  O10  1  0.97  0.2  0.94  1.0
  O  O11  1  0.9  0.5  0.35  1.0
  O  O12  1  0.62  0.69  0.71  1.0
  O  O13  1  0.25  0.98  0.58  1.0
  O  O14  1  0.21  0.44  0.71  1.0
  O  O15  1  0.66  0.73  0.58  1.0
  O  O16  1  0.35  0.73  0.17  1.0
  O  O17  1  0.52  0.03  0.12  1.0
  O  O18  1  0.49  0.82  0.06  1.0
  O  O19  1  0.38  0.11  0.23  1.0

data_MgCr2O7
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.4
_cell_length_b   6.59
_cell_length_c   7.72
_cell_angle_alpha   90.0
_cell_angle_beta   109.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2O7
_chemical_formula_sum   'Mg2 Cr4 O14'
_cell_volume   307.4
_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
  Mg  Mg0  1  0.06  0.09  0.75  1.0
  Mg  Mg1  1  0.81  0.8  0.54  1.0
  Cr  Cr2  1  0.18  0.49  0.7  1.0
  Cr  Cr3  1  0.21  0.21  0.53  1.0
  Cr  Cr4  1  0.66  0.92  0.76  1.0
  Cr  Cr5  1  0.68  0.19  0.59  1.0
  O  O6  1  0.14  0.73  0.71  1.0
  O  O7  1  0.21  0.44  0.71  1.0
  O  O8  1  0.25  0.98  0.58  1.0
  O  O9  1  0.35  0.73  0.17  1.0
  O  O10  1  0.38  0.11  0.23  1.0
  O  O11  1  0.49  0.82  0.06  1.0
  O  O12  1  0.52  0.03  0.12  1.0
  O  O13  1  0.62  0.69  0.71  1.0
  O  O14  1  0.66  0.73  0.58  1.0
  O  O15  1  0.73  0.43  0.58  1.0
  O  O16  1  0.87  0.78  0.31  1.0
  O  O17  1  0.9  0.5  0.35  1.0
  O  O18  1  0.97  0.2  0.94  1.0
  O  O19  1  1.0  0.07  0.98  1.0

Mg Mg Cr Cr Cr Cr O O O O O O O O O O O O O O