data_VNiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   142.61
_cell_angle_beta   142.61
_cell_angle_gamma   53.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VNiSe
_chemical_formula_sum   'V1 Ni1 Se1'
_cell_volume   40.84
_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  V2  1  0.0  0.0  0.81  1.0
  Ni  Ni0  1  0.0  0.0  0.57  1.0
  Se  Se1  1  0.0  0.0  0.78  1.0

data_VNiSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   4.81
_cell_angle_alpha   90.0
_cell_angle_beta   116.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   VNiSe
_chemical_formula_sum   'V2 Ni2 Se2'
_cell_volume   81.68
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.31  0.5  0.81  1.0
  Ni  Ni1  2  0.07  0.5  0.57  1.0
  Se  Se2  2  0.28  0.5  0.78  1.0

V Ni Se
V Ni Se 0 2 o o o 0 1 o o o 1 2 o o o 