data_Zr8Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.39
_cell_length_b   7.39
_cell_length_c   7.39
_cell_angle_alpha   94.14
_cell_angle_beta   94.14
_cell_angle_gamma   148.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr8Se
_chemical_formula_sum   'Zr8 Se1'
_cell_volume   200.92
_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  Zr1  1  0.69  0.31  0.98  1.0
  Zr  Zr2  1  0.31  0.69  0.98  1.0
  Zr  Zr3  1  0.38  0.0  0.0  1.0
  Zr  Zr4  1  0.69  0.69  0.98  1.0
  Zr  Zr5  1  0.0  0.38  0.0  1.0
  Zr  Zr6  1  0.34  0.34  0.0  1.0
  Zr  Zr7  1  0.68  0.0  0.0  1.0
  Zr  Zr8  1  0.0  0.68  0.0  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_Zr8Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.97
_cell_length_b   14.23
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   105.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr8Se
_chemical_formula_sum   'Zr16 Se2'
_cell_volume   401.84
_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+1/2, y+1/2, z'
  4  'x+1/2, -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  4  -0.0  0.31  0.02  1.0
  Zr  Zr1  4  0.16  0.16  0.0  1.0
  Zr  Zr2  4  0.31  0.31  -0.0  1.0
  Zr  Zr3  2  0.16  0.5  -0.0  1.0
  Zr  Zr4  2  0.31  0.0  0.02  1.0
  Se  Se5  2  0.0  0.0  0.0  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Se