data_BaNi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   129.11
_cell_angle_beta   108.16
_cell_angle_gamma   93.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNi2Se
_chemical_formula_sum   'Ba1 Ni2 Se1'
_cell_volume   86.61
_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
  Ba  Ba0  1  0.0  0.0  0.43  1.0
  Ni  Ni1  1  0.0  0.93  0.12  1.0
  Ni  Ni2  1  0.15  0.0  0.31  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_BaNi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.3
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   71.84
_cell_angle_beta   64.55
_cell_angle_gamma   64.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNi2Se
_chemical_formula_sum   'Ba1 Ni2 Se1'
_cell_volume   86.61
_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
  Ba  Ba0  1  0.43  0.0  0.57  1.0
  Ni  Ni1  1  0.12  0.0  0.81  1.0
  Ni  Ni2  1  0.16  0.15  0.69  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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