data_VGe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   8.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VGe2Se
_chemical_formula_sum   'V1 Ge2 Se1'
_cell_volume   75.61
_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  0.92  1.0
  Ge  Ge0  1  0.15  0.0  0.29  1.0
  Ge  Ge1  1  0.0  0.0  0.48  1.0
  Se  Se2  1  0.15  0.0  0.31  1.0

data_VGe2Se
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   8.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   VGe2Se
_chemical_formula_sum   'V1 Ge2 Se1'
_cell_volume   75.63
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.92  1.0
  Ge  Ge1  1  0.0  0.0  0.48  1.0
  Ge  Ge2  1  0.15  0.0  0.29  1.0
  Se  Se3  1  0.15  0.0  0.31  1.0

V Ge Ge Se
V Ge Ge Se 0 0 o + o 0 0 + o o 0 2 o o o 0 3 o o + 0 1 o o + 1 3 o o o 1 2 o o o 2 3 o o o 