data_ZrTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   3.95
_cell_length_c   31.51
_cell_angle_alpha   90.0
_cell_angle_beta   96.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTe3
_chemical_formula_sum   'Zr2 Te6'
_cell_volume   737.25
_cell_formula_units_Z   2
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  0.72  0.25  0.11  1.0
  Zr  Zr1  1  0.28  0.75  0.22  1.0
  Te  Te2  1  0.92  0.75  0.06  1.0
  Te  Te3  1  0.44  0.75  0.06  1.0
  Te  Te4  1  0.24  0.25  0.15  1.0
  Te  Te5  1  0.76  0.75  0.18  1.0
  Te  Te6  1  0.56  0.25  0.28  1.0
  Te  Te7  1  0.08  0.25  0.28  1.0

Zr Zr Te Te Te Te Te Te 0 3 o - o 0 3 o o o 0 4 o o o 0 4 + o o 0 2 o - o 0 2 o o o 0 5 o - o 0 5 o o o 1 4 o o o 1 4 o + o 1 7 o o o 1 7 o + o 1 5 - o o 1 5 o o o 1 6 o o o 1 6 o + o 2 3 o o o 2 3 + o o 2 4 + + o 2 4 + o o 3 4 o + o 3 4 o o o 4 5 - - o 4 5 - o o 4 5 o - o 4 5 o o o 5 6 o o o 5 6 o + o 5 7 + o o 5 7 + + o 6 7 o o o 6 7 + o o 
data_ZrTe3
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   5.97
_cell_length_b   3.95
_cell_length_c   31.35
_cell_angle_alpha   90.0
_cell_angle_beta   93.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   ZrTe3
_chemical_formula_sum   'Zr2 Te6'
_cell_volume   737.25
_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, y+1/2, -z'
  4  'x, -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  0.27  0.75  0.55  1.0
  Te  Te1  2  0.05  0.25  0.61  1.0
  Te  Te2  2  0.24  0.25  0.48  1.0
  Te  Te3  2  0.47  0.75  0.39  1.0
