data_ZrTeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   9.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTeBr2
_chemical_formula_sum   'Zr1 Te1 Br2'
_cell_volume   109.58
_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  0.0  0.0  0.35  1.0
  Te  Te2  1  0.37  0.0  0.22  1.0
  Br  Br0  1  0.37  0.0  0.64  1.0
  Br  Br1  1  0.0  0.0  0.14  1.0

data_ZrTeBr2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   9.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrTeBr2
_chemical_formula_sum   'Zr1 Te1 Br2'
_cell_volume   109.59
_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
  Zr  Zr0  1  0.0  0.0  0.35  1.0
  Te  Te1  1  0.37  0.0  0.22  1.0
  Br  Br2  1  0.0  0.0  0.14  1.0
  Br  Br3  1  0.37  0.0  0.64  1.0

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