data_Ta2TeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.37
_cell_angle_alpha   103.05
_cell_angle_beta   103.05
_cell_angle_gamma   39.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TeBr
_chemical_formula_sum   'Ta2 Te1 Br1'
_cell_volume   84.13
_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
  Ta  Ta1  1  0.86  0.0  0.06  1.0
  Ta  Ta2  1  0.62  0.0  0.19  1.0
  Te  Te3  1  0.04  0.0  0.37  1.0
  Br  Br0  1  0.44  0.0  0.4  1.0

data_Ta2TeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   5.03
_cell_length_c   5.37
_cell_angle_alpha   103.05
_cell_angle_beta   90.0
_cell_angle_gamma   109.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TeBr
_chemical_formula_sum   'Ta2 Te1 Br1'
_cell_volume   84.13
_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
  Ta  Ta0  1  0.0  0.14  0.94  1.0
  Ta  Ta1  1  0.0  0.38  0.81  1.0
  Te  Te2  1  0.0  0.96  0.63  1.0
  Br  Br3  1  0.0  0.56  0.6  1.0

Ta Ta Te Br
Ta Ta Te Br 0 1 o o o 0 2 + o o 1 3 o o o 1 2 + o o 2 3 o o o 