data_MgZr2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.85
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2V
_chemical_formula_sum   'Mg1 Zr2 V1'
_cell_volume   80.58
_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  0.5  1.0
  Zr  Zr2  1  0.0  0.0  0.54  1.0
  Zr  Zr3  1  0.56  0.92  0.66  1.0
  V  V1  1  0.56  0.92  0.08  1.0

data_MgZr2V
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   3.85
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2V
_chemical_formula_sum   'Mg1 Zr2 V1'
_cell_volume   80.58
_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  0.5  1.0
  Zr  Zr1  1  0.0  0.0  0.54  1.0
  Zr  Zr2  1  0.56  0.92  0.66  1.0
  V  V3  1  0.56  0.92  0.08  1.0

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