data_ZrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47
_cell_length_b   3.77
_cell_length_c   31.16
_cell_angle_alpha   90.0
_cell_angle_beta   97.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSe3
_chemical_formula_sum   'Zr2 Se6'
_cell_volume   637.49
_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  0.75  0.11  1.0
  Zr  Zr1  1  0.28  0.25  0.21  1.0
  Se  Se2  1  0.89  0.25  0.06  1.0
  Se  Se3  1  0.46  0.25  0.06  1.0
  Se  Se4  1  0.24  0.75  0.15  1.0
  Se  Se5  1  0.76  0.25  0.18  1.0
  Se  Se6  1  0.54  0.75  0.26  1.0
  Se  Se7  1  0.11  0.75  0.26  1.0

Zr Zr Se Se Se Se Se Se 0 3 o o o 0 3 o + o 0 4 o o o 0 4 + o o 0 2 o o o 0 2 o + o 0 5 o o o 0 5 o + o 1 4 o - o 1 4 o o o 1 7 o - o 1 7 o o o 1 5 - o o 1 5 o o o 1 6 o - o 1 6 o o o 2 3 o o o 4 5 - o o 4 5 - + o 4 5 o o o 4 5 o + o 6 7 o o o 
data_ZrSe3
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   5.47
_cell_length_b   3.77
_cell_length_c   30.94
_cell_angle_alpha   90.0
_cell_angle_beta   92.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   ZrSe3
_chemical_formula_sum   'Zr2 Se6'
_cell_volume   637.49
_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  0.26  0.25  0.55  1.0
  Se  Se1  2  0.06  0.75  0.6  1.0
  Se  Se2  2  0.25  0.75  0.48  1.0
  Se  Se3  2  0.5  0.75  0.6  1.0
