data_Ba2FeTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   5.02
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FeTe
_chemical_formula_sum   'Ba2 Fe1 Te1'
_cell_volume   132.33
_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  0.03  1.0
  Ba  Ba1  1  0.94  0.51  0.67  1.0
  Fe  Fe2  1  0.0  0.0  0.41  1.0
  Te  Te3  1  0.94  0.51  0.07  1.0

data_Ba2FeTe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.89
_cell_length_b   5.02
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2FeTe
_chemical_formula_sum   'Ba2 Fe1 Te1'
_cell_volume   132.33
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.03  1.0
  Ba  Ba1  1  0.94  0.5  0.67  1.0
  Fe  Fe2  1  0.0  0.0  0.41  1.0
  Te  Te3  1  0.94  0.5  0.07  1.0

Ba Ba Fe Te
Ba Ba Fe Te 0 3 - - o 0 3 - o o 0 2 o o o 1 2 + o o 1 2 + + o 1 3 o o + 