data_Mg6VB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   6.92
_cell_length_c   6.92
_cell_angle_alpha   83.64
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6VB
_chemical_formula_sum   'Mg6 V1 B1'
_cell_volume   158.32
_cell_formula_units_Z   1
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  0.66  0.56  0.42  1.0
  Mg  Mg1  1  0.66  0.44  0.42  1.0
  Mg  Mg2  1  0.66  0.0  0.44  1.0
  Mg  Mg3  1  0.0  0.4  0.83  1.0
  Mg  Mg4  1  0.0  0.6  0.83  1.0
  Mg  Mg5  1  0.0  0.0  0.92  1.0
  V  V6  1  0.66  0.0  0.81  1.0
  B  B7  1  0.0  0.0  0.6  1.0

data_Mg6VB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   6.92
_cell_length_c   6.92
_cell_angle_alpha   96.36
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6VB
_chemical_formula_sum   'Mg6 V1 B1'
_cell_volume   158.32
_cell_formula_units_Z   1
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  -0.0  0.4  0.17  1.0
  Mg  Mg1  1  0.0  0.0  0.08  1.0
  Mg  Mg2  1  0.0  0.6  0.17  1.0
  Mg  Mg3  1  0.34  0.0  0.56  1.0
  Mg  Mg4  1  0.34  0.44  0.58  1.0
  Mg  Mg5  1  0.34  0.56  0.58  1.0
  V  V6  1  0.34  0.0  0.19  1.0
  B  B7  1  0.0  0.0  0.4  1.0

Mg Mg Mg Mg Mg Mg V B
Mg Mg Mg Mg Mg Mg V B 0 1 o o o 2 7 + o o 3 4 o o o 5 6 - o o 6 7 + o o 