data_MgVAs2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84
_cell_length_b   8.23
_cell_length_c   10.82
_cell_angle_alpha   90.0
_cell_angle_beta   121.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgVAs2O7
_chemical_formula_sum   'Mg4 V4 As8 O28'
_cell_volume   595.87
_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  0.99  0.67  0.12  1.0
  Mg  Mg1  1  0.03  0.78  0.49  1.0
  Mg  Mg2  1  0.21  0.57  0.1  1.0
  Mg  Mg3  1  0.16  0.45  0.74  1.0
  V  V4  1  0.74  0.83  0.74  1.0
  V  V5  1  0.27  0.72  0.87  1.0
  V  V6  1  0.45  0.4  0.49  1.0
  V  V7  1  0.92  0.51  0.35  1.0
  As  As8  1  0.93  0.43  0.17  1.0
  As  As9  1  0.08  0.31  0.44  1.0
  As  As10  1  0.26  0.81  0.06  1.0
  As  As11  1  0.11  0.92  0.79  1.0
  As  As12  1  0.4  0.95  0.32  1.0
  As  As13  1  0.62  0.83  0.3  1.0
  As  As14  1  0.79  0.29  0.91  1.0
  As  As15  1  0.57  0.4  0.93  1.0
  O  O16  1  0.61  0.66  0.54  1.0
  O  O17  1  0.76  0.54  0.3  1.0
  O  O18  1  0.58  0.58  0.69  1.0
  O  O19  1  0.43  0.69  0.93  1.0
  O  O20  1  0.82  0.96  0.03  1.0
  O  O21  1  0.2  0.84  0.59  1.0
  O  O22  1  0.37  0.28  0.2  1.0
  O  O23  1  0.99  0.39  0.64  1.0
  O  O24  1  0.47  0.56  0.01  1.0
  O  O25  1  0.55  0.45  0.6  1.0
  O  O26  1  0.72  0.67  0.21  1.0
  O  O27  1  0.64  0.79  0.63  1.0
  O  O28  1  0.14  0.96  0.82  1.0
  O  O29  1  0.87  0.85  0.79  1.0
  O  O30  1  0.05  0.27  0.41  1.0
  O  O31  1  0.32  0.38  0.44  1.0
  O  O32  1  0.01  0.49  0.26  1.0
  O  O33  1  0.36  0.37  0.58  1.0
  O  O34  1  0.18  0.74  0.97  1.0
  O  O35  1  0.83  0.86  0.65  1.0
  O  O36  1  0.4  0.15  0.76  1.0
  O  O37  1  0.96  0.03  0.08  1.0
  O  O38  1  0.79  0.09  0.47  1.0
  O  O39  1  0.23  0.2  0.14  1.0
  O  O40  1  0.86  0.86  0.67  1.0
  O  O41  1  0.5  0.75  0.17  1.0
  O  O42  1  0.33  0.37  0.56  1.0
  O  O43  1  0.69  0.49  0.06  1.0

data_MgVAs2O7
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.84
_cell_length_b   8.23
_cell_length_c   9.48
_cell_angle_alpha   90.0
_cell_angle_beta   103.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgVAs2O7
_chemical_formula_sum   'Mg4 V4 As8 O28'
_cell_volume   595.87
_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  0.06  0.83  0.12  1.0
  Mg  Mg1  2  0.38  0.95  0.49  1.0
  V  V2  2  0.08  0.1  0.26  1.0
  V  V3  2  0.48  0.22  0.13  1.0
  As  As4  2  0.16  0.31  0.17  1.0
  As  As5  2  0.16  0.21  0.68  1.0
  As  As6  2  0.28  0.19  0.44  1.0
  As  As7  2  0.4  0.33  0.7  1.0
  O  O8  2  0.02  0.92  0.69  1.0
  O  O9  2  0.03  0.95  0.4  1.0
  O  O10  2  0.13  0.78  0.03  1.0
  O  O11  2  0.15  0.13  0.56  1.0
  O  O12  2  0.16  0.35  0.21  1.0
  O  O13  2  0.16  0.47  0.86  1.0
  O  O14  2  0.27  0.13  0.35  1.0
  O  O15  2  0.29  0.25  0.06  1.0
  O  O16  2  0.29  0.24  0.03  1.0
  O  O17  2  0.31  0.66  0.59  1.0
  O  O18  2  0.4  0.59  0.53  1.0
  O  O19  2  0.4  0.23  0.18  1.0
  O  O20  2  0.42  0.04  0.93  1.0
  O  O21  2  0.47  0.17  0.01  1.0

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