data_ReTe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   7.14
_cell_angle_alpha   152.79
_cell_angle_beta   139.14
_cell_angle_gamma   49.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReTe2Br
_chemical_formula_sum   'Re1 Te2 Br1'
_cell_volume   108.39
_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
  Re  Re1  1  0.0  0.49  0.2  1.0
  Te  Te2  1  0.0  0.0  0.73  1.0
  Te  Te3  1  0.68  0.0  0.43  1.0
  Br  Br0  1  0.0  0.0  0.54  1.0

data_ReTe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.98
_cell_length_c   7.14
_cell_angle_alpha   110.43
_cell_angle_beta   103.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReTe2Br
_chemical_formula_sum   'Re1 Te2 Br1'
_cell_volume   108.39
_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
  Re  Re0  1  0.8  0.29  0.29  1.0
  Te  Te1  1  0.25  0.57  0.25  1.0
  Te  Te2  1  0.27  0.27  0.27  1.0
  Br  Br3  1  0.46  0.46  0.46  1.0

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