data_Mg3V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3V
_chemical_formula_sum   'Mg3 V1'
_cell_volume   75.85
_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  0.72  0.0  0.61  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.72  0.0  0.07  1.0
  V  V3  1  0.0  0.0  0.84  1.0

data_Mg3V
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   9.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3V
_chemical_formula_sum   'Mg3 V1'
_cell_volume   75.85
_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  0.0  0.0  1.0
  Mg  Mg1  1  0.72  0.0  0.07  1.0
  Mg  Mg2  1  0.72  0.0  0.61  1.0
  V  V3  1  0.0  0.0  0.84  1.0

Mg Mg Mg V
Mg Mg Mg V 0 0 o + o 0 0 + o o 0 3 o o o 0 3 + o o 1 2 - o o 1 3 o o - 