data_Ba2NiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NiTe
_chemical_formula_sum   'Ba2 Ni1 Te1'
_cell_volume   149.05
_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  0.58  1.0
  Ba  Ba1  1  0.12  0.0  0.56  1.0
  Ni  Ni2  1  0.0  0.0  0.39  1.0
  Te  Te3  1  0.12  0.0  0.11  1.0

data_Ba2NiTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NiTe
_chemical_formula_sum   'Ba2 Ni1 Te1'
_cell_volume   149.05
_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  0.58  1.0
  Ba  Ba1  1  0.12  0.0  0.56  1.0
  Ni  Ni2  1  0.0  0.0  0.39  1.0
  Te  Te3  1  0.12  0.0  0.11  1.0

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