data_ZrReTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   6.14
_cell_angle_alpha   101.28
_cell_angle_beta   101.28
_cell_angle_gamma   44.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrReTe2
_chemical_formula_sum   'Zr1 Re1 Te2'
_cell_volume   86.03
_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  0.0  1.0
  Re  Re0  1  0.55  0.0  0.0  1.0
  Te  Te1  1  0.98  0.0  0.65  1.0
  Te  Te2  1  0.12  0.0  0.35  1.0

data_ZrReTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.53
_cell_length_c   6.14
_cell_angle_alpha   101.28
_cell_angle_beta   90.0
_cell_angle_gamma   112.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrReTe2
_chemical_formula_sum   'Zr1 Re1 Te2'
_cell_volume   86.03
_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  0.0  0.0  1.0
  Re  Re1  1  0.0  0.45  1.0  1.0
  Te  Te2  1  0.0  0.02  0.35  1.0
  Te  Te3  1  0.0  0.88  0.65  1.0

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