data_ZrTe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.19
_cell_length_b   9.19
_cell_length_c   9.19
_cell_angle_alpha   24.39
_cell_angle_beta   24.39
_cell_angle_gamma   24.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTe2Br
_chemical_formula_sum   'Zr1 Te2 Br1'
_cell_volume   116.35
_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  0.37  1.0
  Te  Te1  1  0.0  0.0  0.32  1.0
  Te  Te2  1  0.0  0.0  0.41  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_ZrTe2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.73
_cell_length_b   3.88
_cell_length_c   9.19
_cell_angle_alpha   90.0
_cell_angle_beta   104.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTe2Br
_chemical_formula_sum   'Zr2 Te4 Br2'
_cell_volume   232.7
_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
  Zr  Zr0  2  0.0  0.0  0.63  1.0
  Te  Te1  2  0.0  0.0  0.59  1.0
  Te  Te2  2  0.0  0.0  0.68  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Zr Te Te Br