data_Mg3V5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.3
_cell_length_b   8.3
_cell_length_c   4.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3V5
_chemical_formula_sum   'Mg6 V10'
_cell_volume   272.18
_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  0.38  0.8  0.42  1.0
  Mg  Mg1  1  0.47  0.39  0.14  1.0
  Mg  Mg2  1  0.23  0.0  0.42  1.0
  Mg  Mg3  1  0.62  0.8  0.14  1.0
  Mg  Mg4  1  0.07  0.0  0.14  1.0
  Mg  Mg5  1  0.53  0.39  0.42  1.0
  V  V6  1  0.27  0.26  0.14  1.0
  V  V7  1  0.58  0.93  0.42  1.0
  V  V8  1  0.46  0.0  0.14  1.0
  V  V9  1  0.73  0.26  0.42  1.0
  V  V10  1  0.0  0.79  0.0  1.0
  V  V11  1  0.0  0.79  0.28  1.0
  V  V12  1  0.15  0.4  0.0  1.0
  V  V13  1  0.15  0.4  0.28  1.0
  V  V14  1  0.84  0.0  0.42  1.0
  V  V15  1  0.42  0.93  0.14  1.0

data_Mg3V5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.56
_cell_length_b   8.3
_cell_length_c   8.3
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3V5
_chemical_formula_sum   'Mg6 V10'
_cell_volume   272.18
_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  0.14  0.07  0.0  1.0
  Mg  Mg1  1  0.14  0.47  0.39  1.0
  Mg  Mg2  1  0.14  0.62  0.8  1.0
  Mg  Mg3  1  0.42  0.23  0.0  1.0
  Mg  Mg4  1  0.42  0.38  0.8  1.0
  Mg  Mg5  1  0.42  0.53  0.39  1.0
  V  V6  1  -0.0  0.15  0.4  1.0
  V  V7  1  -0.0  -0.0  0.79  1.0
  V  V8  1  0.14  0.27  0.26  1.0
  V  V9  1  0.14  0.42  0.93  1.0
  V  V10  1  0.14  0.46  0.0  1.0
  V  V11  1  0.28  -0.0  0.79  1.0
  V  V12  1  0.28  0.15  0.4  1.0
  V  V13  1  0.42  0.58  0.93  1.0
  V  V14  1  0.42  0.73  0.26  1.0
  V  V15  1  0.42  0.84  0.0  1.0

Mg Mg Mg Mg Mg Mg V V V V V V V V V V
Mg Mg Mg Mg Mg Mg V V V V V V V V V V 0 15 o o o 0 7 o o o 1 6 o o o 1 5 o o o 2 11 o - o 2 4 o o o 2 15 o - o 2 8 o o o 3 7 o o o 3 14 o + o 4 10 o - o 4 11 o - o 4 6 o o o 4 14 - o o 5 9 o o o 7 9 o + o 7 14 o + o 8 15 o - o 8 9 o o o 9 14 o o o 10 11 o o o 12 13 o o o 