data_BaNi2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   6.35
_cell_angle_alpha   108.58
_cell_angle_beta   108.58
_cell_angle_gamma   58.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNi2Te
_chemical_formula_sum   'Ba1 Ni2 Te1'
_cell_volume   94.79
_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  0.17  0.0  0.37  1.0
  Ni  Ni1  1  0.15  0.0  0.85  1.0
  Ni  Ni2  1  0.11  0.0  0.66  1.0
  Te  Te3  1  0.63  0.0  0.89  1.0

data_BaNi2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.25
_cell_length_b   4.33
_cell_length_c   6.35
_cell_angle_alpha   108.58
_cell_angle_beta   90.0
_cell_angle_gamma   119.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNi2Te
_chemical_formula_sum   'Ba1 Ni2 Te1'
_cell_volume   94.79
_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  0.83  0.63  1.0
  Ni  Ni1  1  0.0  0.85  0.15  1.0
  Ni  Ni2  1  0.0  0.89  0.34  1.0
  Te  Te3  1  0.0  0.37  0.11  1.0

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