data_Mg2VB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   132.64
_cell_angle_beta   132.64
_cell_angle_gamma   69.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2VB
_chemical_formula_sum   'Mg2 V1 B1'
_cell_volume   57.68
_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  Mg1  1  0.92  0.0  0.96  1.0
  Mg  Mg2  1  0.0  0.0  0.93  1.0
  V  V3  1  0.0  0.92  0.96  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Mg2VB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   4.77
_cell_angle_alpha   113.68
_cell_angle_beta   113.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2VB
_chemical_formula_sum   'Mg2 V1 B1'
_cell_volume   57.68
_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  0.04  0.0  0.95  1.0
  Mg  Mg1  1  0.07  0.0  0.07  1.0
  V  V2  1  0.95  0.92  0.95  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Mg Mg V B