data_ZrTeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44
_cell_length_b   3.81
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   107.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTeBr2
_chemical_formula_sum   'Zr1 Te1 Br2'
_cell_volume   161.31
_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
  Zr  Zr3  1  0.93  0.0  0.06  1.0
  Te  Te2  1  0.88  0.91  0.81  1.0
  Br  Br0  1  0.8  0.91  0.38  1.0
  Br  Br1  1  0.42  0.0  0.61  1.0

data_ZrTeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   6.44
_cell_length_c   6.89
_cell_angle_alpha   107.29
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTeBr2
_chemical_formula_sum   'Zr1 Te1 Br2'
_cell_volume   161.31
_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
  Zr  Zr0  1  0.0  0.07  0.94  1.0
  Te  Te1  1  0.09  0.12  0.19  1.0
  Br  Br2  1  0.0  0.58  0.39  1.0
  Br  Br3  1  0.09  0.2  0.62  1.0

Zr Te Br Br
Zr Te Br Br 0 1 o - - 0 2 o - o 1 2 o o o 1 3 o + o 2 3 o + o 