data_MgV3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   9.09
_cell_length_c   5.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgV3
_chemical_formula_sum   'Mg4 V12'
_cell_volume   240.05
_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  0.22  0.82  0.51  1.0
  Mg  Mg1  1  0.19  0.27  0.77  1.0
  Mg  Mg2  1  0.63  0.82  0.71  1.0
  Mg  Mg3  1  0.6  0.27  0.97  1.0
  V  V4  1  0.68  0.27  0.62  1.0
  V  V5  1  0.27  0.07  0.18  1.0
  V  V6  1  0.27  0.56  0.18  1.0
  V  V7  1  0.14  0.52  0.91  1.0
  V  V8  1  0.14  0.02  0.91  1.0
  V  V9  1  0.55  0.82  0.89  1.0
  V  V10  1  0.27  0.27  0.59  1.0
  V  V11  1  0.69  0.07  0.56  1.0
  V  V12  1  0.69  0.56  0.56  1.0
  V  V13  1  0.55  0.52  0.3  1.0
  V  V14  1  0.55  0.02  0.3  1.0
  V  V15  1  0.14  0.82  0.85  1.0

data_MgV3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.82
_cell_length_b   5.48
_cell_length_c   9.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgV3
_chemical_formula_sum   'Mg4 V12'
_cell_volume   240.05
_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  0.03  0.73  1.0
  Mg  Mg1  2  0.31  0.77  0.27  1.0
  V  V2  2  0.23  0.18  0.48  1.0
  V  V3  2  0.23  0.18  0.98  1.0
  V  V4  2  0.23  0.11  0.27  1.0
  V  V5  2  0.36  0.85  0.73  1.0
  V  V6  2  0.36  0.44  0.02  1.0
  V  V7  2  0.36  0.44  0.52  1.0

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