data_ReGeTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   4.27
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReGeTe2
_chemical_formula_sum   'Re1 Ge1 Te2'
_cell_volume   94.32
_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  0.98  0.0  0.81  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.22  0.13  0.52  1.0
  Te  Te3  1  0.64  0.13  0.09  1.0

data_ReGeTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.27
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReGeTe2
_chemical_formula_sum   'Re1 Ge1 Te2'
_cell_volume   94.32
_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  0.98  0.0  0.81  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.22  0.13  0.52  1.0
  Te  Te3  1  0.64  0.13  0.09  1.0

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