data_Mg2VAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   130.25
_cell_angle_beta   128.29
_cell_angle_gamma   74.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2VAu
_chemical_formula_sum   'Mg2 V1 Au1'
_cell_volume   71.88
_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  0.09  0.0  0.0  1.0
  Mg  Mg2  1  0.0  0.17  0.96  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.96  1.0

data_Mg2VAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   4.34
_cell_length_c   4.98
_cell_angle_alpha   115.85
_cell_angle_beta   114.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2VAu
_chemical_formula_sum   'Mg2 V1 Au1'
_cell_volume   71.88
_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  0.91  1.0
  Mg  Mg1  1  0.83  0.79  0.79  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.96  0.96  1.0

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