data_VGa2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   3.03
_cell_angle_alpha   101.96
_cell_angle_beta   101.96
_cell_angle_gamma   122.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VGa2As
_chemical_formula_sum   'V1 Ga2 As1'
_cell_volume   65.12
_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
  V  V3  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.64  0.68  0.37  1.0
  Ga  Ga2  1  0.64  0.32  0.37  1.0
  As  As0  1  0.57  0.0  0.0  1.0

data_VGa2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.71
_cell_length_c   5.3
_cell_angle_alpha   113.22
_cell_angle_beta   101.96
_cell_angle_gamma   100.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VGa2As
_chemical_formula_sum   'V1 Ga2 As1'
_cell_volume   65.12
_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
  V  V0  1  0.0  0.0  0.0  1.0
  Ga  Ga1  1  0.05  0.68  0.32  1.0
  Ga  Ga2  1  0.69  0.32  0.95  1.0
  As  As3  1  0.0  0.0  0.57  1.0

V Ga Ga As
V Ga Ga As 0 1 - - - 0 1 - - o 0 3 - o o 1 3 o + o 1 2 o o o 2 3 o o o 