data_V4NiS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   7.87
_cell_angle_alpha   126.63
_cell_angle_beta   126.63
_cell_angle_gamma   61.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V4NiS8
_chemical_formula_sum   'V4 Ni1 S8'
_cell_volume   208.46
_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  0.83  0.58  0.83  1.0
  V  V1  1  0.83  0.42  0.83  1.0
  V  V2  1  0.84  0.0  0.16  1.0
  V  V3  1  0.82  0.0  0.5  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  S  S5  1  0.52  0.0  0.86  1.0
  S  S6  1  0.15  0.0  0.8  1.0
  S  S7  1  0.37  0.0  0.89  1.0
  S  S8  1  0.29  0.0  0.77  1.0
  S  S9  1  0.72  0.65  0.68  1.0
  S  S10  1  0.94  0.65  0.98  1.0
  S  S11  1  0.72  0.35  0.68  1.0
  S  S12  1  0.94  0.35  0.98  1.0

data_V4NiS8
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   6.56
_cell_angle_alpha   104.17
_cell_angle_beta   105.74
_cell_angle_gamma   118.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V4NiS8
_chemical_formula_sum   'V4 Ni1 S8'
_cell_volume   208.46
_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  0.42  0.17  1.0
  V  V1  1  0.0  0.58  0.17  1.0
  V  V2  1  0.32  0.0  0.5  1.0
  V  V3  1  0.68  0.0  0.84  1.0
  Ni  Ni4  1  0.0  0.0  0.0  1.0
  S  S5  1  0.04  0.35  0.32  1.0
  S  S6  1  0.04  0.65  0.32  1.0
  S  S7  1  0.35  0.0  0.2  1.0
  S  S8  1  0.48  0.0  0.11  1.0
  S  S9  1  0.52  0.0  0.23  1.0
  S  S10  1  0.65  0.0  0.14  1.0
  S  S11  1  0.97  0.35  0.02  1.0
  S  S12  1  0.97  0.65  0.02  1.0

V V V V Ni S S S S S S S S