data_Ba2NiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53
_cell_length_b   6.53
_cell_length_c   5.1
_cell_angle_alpha   90.33
_cell_angle_beta   90.33
_cell_angle_gamma   38.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NiSe
_chemical_formula_sum   'Ba2 Ni1 Se1'
_cell_volume   135.28
_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  0.33  0.0  0.63  1.0
  Ba  Ba1  1  0.11  0.0  0.21  1.0
  Ni  Ni2  1  0.97  0.0  0.15  1.0
  Se  Se3  1  0.4  0.0  0.67  1.0

data_Ba2NiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.3
_cell_length_b   5.1
_cell_length_c   6.53
_cell_angle_alpha   90.33
_cell_angle_beta   109.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NiSe
_chemical_formula_sum   'Ba2 Ni1 Se1'
_cell_volume   135.28
_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  0.21  0.11  1.0
  Ba  Ba1  1  0.0  0.63  0.33  1.0
  Ni  Ni2  1  0.0  0.15  0.97  1.0
  Se  Se3  1  0.0  0.67  0.4  1.0

Ba Ba Ni Se