data_VGaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   6.86
_cell_angle_alpha   104.82
_cell_angle_beta   104.82
_cell_angle_gamma   55.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VGaSe2
_chemical_formula_sum   'V1 Ga1 Se2'
_cell_volume   81.32
_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  Ga0  1  0.42  0.0  0.28  1.0
  Se  Se1  1  0.63  0.0  0.4  1.0
  Se  Se2  1  0.22  0.0  0.16  1.0

data_VGaSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   3.87
_cell_length_c   6.86
_cell_angle_alpha   104.82
_cell_angle_beta   90.0
_cell_angle_gamma   117.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VGaSe2
_chemical_formula_sum   'V1 Ga1 Se2'
_cell_volume   81.32
_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  0.0  0.58  0.72  1.0
  Se  Se2  1  0.0  0.37  0.6  1.0
  Se  Se3  1  0.0  0.78  0.84  1.0

V Ga Se Se
V Ga Se Se 0 3 o o o 1 3 o o o 1 2 o o o 