data_BaNiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   3.7
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   92.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNiSe2
_chemical_formula_sum   'Ba1 Ni1 Se2'
_cell_volume   107.73
_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
  Ba  Ba0  1  0.13  0.0  0.22  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.36  0.85  0.48  1.0
  Se  Se3  1  0.9  0.85  0.96  1.0

data_BaNiSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   4.53
_cell_length_c   6.44
_cell_angle_alpha   92.44
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNiSe2
_chemical_formula_sum   'Ba1 Ni1 Se2'
_cell_volume   107.73
_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
  Ba  Ba0  1  0.0  0.87  0.78  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.15  0.1  0.04  1.0
  Se  Se3  1  0.15  0.64  0.52  1.0

Ba Ni Se Se
Ba Ni Se Se 0 1 o o o 0 2 o - o 1 3 - - - 