data_BaNiTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   136.12
_cell_angle_beta   136.12
_cell_angle_gamma   63.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNiTe2
_chemical_formula_sum   'Ba1 Ni1 Te2'
_cell_volume   115.71
_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  0.33  0.65  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.33  0.0  0.65  1.0
  Te  Te3  1  0.0  0.0  0.31  1.0

data_BaNiTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   6.25
_cell_angle_alpha   111.94
_cell_angle_beta   111.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNiTe2
_chemical_formula_sum   'Ba1 Ni1 Te2'
_cell_volume   115.71
_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  0.68  0.33  0.68  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.35  0.0  0.68  1.0
  Te  Te3  1  0.69  0.0  0.69  1.0

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