data_ZrTe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   4.42
_cell_length_c   5.6
_cell_angle_alpha   90.0
_cell_angle_beta   111.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTe2Br
_chemical_formula_sum   'Zr1 Te2 Br1'
_cell_volume   117.85
_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  0.96  0.0  0.6  1.0
  Te  Te1  1  0.52  0.21  0.66  1.0
  Te  Te2  1  0.52  0.21  0.55  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ZrTe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.42
_cell_length_b   5.12
_cell_length_c   5.6
_cell_angle_alpha   111.85
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTe2Br
_chemical_formula_sum   'Zr1 Te2 Br1'
_cell_volume   117.85
_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  0.04  0.4  1.0
  Te  Te1  1  0.79  0.48  0.34  1.0
  Te  Te2  1  0.79  0.48  0.45  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Zr Te Te Br