data_Zr7Se6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.72
_cell_length_b   10.72
_cell_length_c   10.72
_cell_angle_alpha   31.81
_cell_angle_beta   31.81
_cell_angle_gamma   31.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr7Se6
_chemical_formula_sum   'Zr7 Se6'
_cell_volume   304.26
_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  Zr6  1  0.0  0.29  0.31  1.0
  Zr  Zr7  1  0.48  0.86  0.31  1.0
  Zr  Zr8  1  0.52  0.86  0.31  1.0
  Zr  Zr9  1  0.0  0.71  0.2  1.0
  Zr  Zr10  1  0.48  0.14  0.2  1.0
  Zr  Zr11  1  0.52  0.14  0.2  1.0
  Zr  Zr12  1  0.0  0.0  0.0  1.0
  Se  Se0  1  0.0  0.0  0.46  1.0
  Se  Se1  1  0.0  0.0  0.06  1.0
  Se  Se2  1  0.0  0.0  0.02  1.0
  Se  Se3  1  0.0  0.0  0.49  1.0
  Se  Se4  1  0.0  0.0  0.43  1.0
  Se  Se5  1  0.0  0.0  0.08  1.0

data_Zr7Se6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   10.72
_cell_angle_alpha   74.1
_cell_angle_beta   74.1
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr7Se6
_chemical_formula_sum   'Zr7 Se6'
_cell_volume   304.26
_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
  Zr  Zr1  1  0.14  0.69  0.65  1.0
  Zr  Zr2  1  0.14  0.69  0.69  1.0
  Zr  Zr3  1  0.29  0.8  0.91  1.0
  Zr  Zr4  1  0.71  0.69  0.6  1.0
  Zr  Zr5  1  0.86  0.8  0.83  1.0
  Zr  Zr6  1  0.86  0.8  0.87  1.0
  Se  Se7  1  0.0  0.51  0.49  1.0
  Se  Se8  1  0.0  0.54  0.46  1.0
  Se  Se9  1  0.0  0.57  0.43  1.0
  Se  Se10  1  0.0  0.92  0.08  1.0
  Se  Se11  1  0.0  0.94  0.06  1.0
  Se  Se12  1  0.0  0.98  0.02  1.0

Zr Zr Zr Zr Zr Zr Zr Se Se Se Se Se Se
Zr Zr Zr Zr Zr Zr Zr Se Se Se Se Se Se 0 11 o o o 0 10 o o o 0 7 o o o 1 2 o o o 3 9 o + o 3 8 o + o 3 6 o + o 4 5 o o o 6 9 o o o 7 11 o o o 7 10 o o o 8 12 o o o 