data_GeTe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02
_cell_length_b   7.02
_cell_length_c   7.02
_cell_angle_alpha   149.04
_cell_angle_beta   140.6
_cell_angle_gamma   50.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeTe2Br
_chemical_formula_sum   'Ge1 Te2 Br1'
_cell_volume   112.46
_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
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.0  0.37  0.63  1.0
  Te  Te3  1  0.87  0.0  0.71  1.0
  Br  Br0  1  0.0  0.0  0.34  1.0

data_GeTe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   4.73
_cell_length_c   7.02
_cell_angle_alpha   109.7
_cell_angle_beta   105.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeTe2Br
_chemical_formula_sum   'Ge1 Te2 Br1'
_cell_volume   112.46
_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
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.0  0.71  0.83  1.0
  Te  Te2  1  0.63  0.27  0.27  1.0
  Br  Br3  1  0.0  0.34  0.34  1.0

Ge Te Te Br