data_BaFe2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   6.62
_cell_angle_alpha   37.59
_cell_angle_beta   37.59
_cell_angle_gamma   37.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Te
_chemical_formula_sum   'Ba1 Fe2 Te1'
_cell_volume   96.63
_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  0.5  1.0
  Fe  Fe1  1  0.0  0.0  0.23  1.0
  Fe  Fe2  1  0.0  0.0  0.77  1.0
  Te  Te3  1  0.0  0.0  0.97  1.0

data_BaFe2Te
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.38
_cell_length_b   4.26
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   111.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaFe2Te
_chemical_formula_sum   'Ba2 Fe4 Te2'
_cell_volume   193.27
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.5  1.0
  Fe  Fe1  2  0.0  0.0  0.23  1.0
  Fe  Fe2  2  0.0  0.0  0.77  1.0
  Te  Te3  2  0.0  0.0  0.03  1.0

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