data_MgFeAs2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.38
_cell_length_b   8.69
_cell_length_c   9.73
_cell_angle_alpha   90.0
_cell_angle_beta   113.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFeAs2O7
_chemical_formula_sum   'Mg4 Fe4 As8 O28'
_cell_volume   570.37
_cell_formula_units_Z   4
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  0.94  0.66  0.95  1.0
  Mg  Mg1  1  0.47  0.01  0.49  1.0
  Mg  Mg2  1  0.49  0.03  0.94  1.0
  Mg  Mg3  1  0.96  0.68  0.4  1.0
  Fe  Fe4  1  0.11  0.2  0.82  1.0
  Fe  Fe5  1  0.29  0.86  0.63  1.0
  Fe  Fe6  1  0.32  0.49  0.07  1.0
  Fe  Fe7  1  0.14  0.84  0.26  1.0
  As  As8  1  0.19  0.72  0.2  1.0
  As  As9  1  0.22  0.37  0.24  1.0
  As  As10  1  0.24  0.97  0.68  1.0
  As  As11  1  0.21  0.32  0.65  1.0
  As  As12  1  0.08  0.29  0.35  1.0
  As  As13  1  0.33  0.94  0.09  1.0
  As  As14  1  0.35  0.4  0.53  1.0
  As  As15  1  0.1  0.75  0.8  1.0
  O  O16  1  0.26  0.36  0.45  1.0
  O  O17  1  0.19  0.01  0.88  1.0
  O  O18  1  0.17  0.33  0.44  1.0
  O  O19  1  0.24  0.68  0.0  1.0
  O  O20  1  0.89  0.21  0.98  1.0
  O  O21  1  0.52  0.87  0.47  1.0
  O  O22  1  0.54  0.48  0.91  1.0
  O  O23  1  0.91  0.83  0.42  1.0
  O  O24  1  0.49  0.86  0.96  1.0
  O  O25  1  0.92  0.51  0.48  1.0
  O  O26  1  0.94  0.84  0.92  1.0
  O  O27  1  0.51  0.18  0.41  1.0
  O  O28  1  0.89  0.44  0.69  1.0
  O  O29  1  0.52  0.09  0.76  1.0
  O  O30  1  0.54  0.25  0.2  1.0
  O  O31  1  0.91  0.6  0.13  1.0
  O  O32  1  0.61  0.96  0.99  1.0
  O  O33  1  0.85  0.62  0.34  1.0
  O  O34  1  0.82  0.73  0.89  1.0
  O  O35  1  0.58  0.08  0.55  1.0
  O  O36  1  0.57  0.44  0.07  1.0
  O  O37  1  0.89  0.09  0.26  1.0
  O  O38  1  0.86  0.26  0.82  1.0
  O  O39  1  0.54  0.6  0.63  1.0
  O  O40  1  0.6  0.23  0.37  1.0
  O  O41  1  0.86  0.88  0.96  1.0
  O  O42  1  0.83  0.47  0.52  1.0
  O  O43  1  0.57  0.82  0.93  1.0

data_MgFeAs2O7
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.38
_cell_length_b   8.69
_cell_length_c   9.53
_cell_angle_alpha   90.0
_cell_angle_beta   111.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgFeAs2O7
_chemical_formula_sum   'Mg4 Fe4 As8 O28'
_cell_volume   570.37
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.28  0.82  0.01  1.0
  Mg  Mg1  2  0.3  0.16  0.55  1.0
  Fe  Fe2  2  0.03  0.64  0.13  1.0
  Fe  Fe3  2  0.39  0.99  0.32  1.0
  As  As4  2  0.03  0.1  0.15  1.0
  As  As5  2  0.29  0.87  0.26  1.0
  As  As6  2  0.29  0.53  0.3  1.0
  As  As7  2  0.45  0.56  0.59  1.0
  O  O8  2  0.04  0.83  0.06  1.0
  O  O9  2  0.05  0.38  0.43  1.0
  O  O10  2  0.07  0.59  0.74  1.0
  O  O11  2  0.17  0.34  0.46  1.0
  O  O12  2  0.22  0.02  0.52  1.0
  O  O13  2  0.23  0.41  0.87  1.0
  O  O14  2  0.24  0.23  0.61  1.0
  O  O15  2  0.25  0.99  0.98  1.0
  O  O16  2  0.34  0.88  0.95  1.0
  O  O17  2  0.36  0.76  0.68  1.0
  O  O18  2  0.36  0.37  0.03  1.0
  O  O19  2  0.37  0.03  0.02  1.0
  O  O20  2  0.46  0.51  0.5  1.0
  O  O21  2  0.49  0.75  0.19  1.0

Mg Mg Mg Mg Fe Fe Fe Fe As As As As As As As As O O O O O O O O O O O O O O O O O O O O O O O O O O O O
Mg Mg Mg Mg Fe Fe Fe Fe As As As As As As As As O O O O O O O O O O O O O O O O O O O O O O O O O O O O 0 34 o o o 0 15 + o o 0 19 + o + 0 31 o o + 1 35 o o o 1 21 o - o 2 32 o - o 2 13 o - + 2 17 o o o 2 29 o o o 3 33 o o o 3 23 o o o 4 38 - o o 4 17 o o o 4 11 o o o 5 10 o o o 5 39 o o o 6 19 o o o 6 36 o o o 6 9 o o o 7 8 o o o 7 37 - + o 8 19 o o o 8 31 - o o 9 18 o o o 9 12 o o o 9 16 o o o 10 17 o + o 10 29 o + o 11 18 o o o 11 16 o o o 11 14 o o o 12 18 o o o 12 37 - o o 13 19 o o o 13 17 o + - 13 24 o o - 14 16 o o o 14 39 o o o 15 26 - o o 15 19 o o + 15 17 o + o 16 18 o o o 16 39 o o o 18 37 - o o 20 38 o o o 20 37 o o + 21 39 o o o 22 36 o o + 22 39 o o o 23 37 o + o 24 43 o o o 25 42 o o o 26 41 o o o 27 40 o o o 28 42 o o o 28 39 o o o 29 35 o o o 29 32 o - o 30 40 o o o 30 37 o o o 31 34 o o - 31 33 o o o 32 37 o + + 34 39 o o o 37 40 o o o 39 42 o o o 