data_Zr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23
_cell_length_b   7.23
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   152.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Se
_chemical_formula_sum   'Zr4 Se2'
_cell_volume   131.61
_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  Zr2  1  0.72  0.94  0.09  1.0
  Zr  Zr3  1  0.72  0.58  0.09  1.0
  Zr  Zr4  1  0.72  0.42  0.36  1.0
  Zr  Zr5  1  0.72  0.06  0.36  1.0
  Se  Se0  1  0.72  0.71  0.09  1.0
  Se  Se1  1  0.72  0.29  0.36  1.0

data_Zr2Se
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.44
_cell_length_b   5.46
_cell_length_c   7.23
_cell_angle_alpha   90.0
_cell_angle_beta   103.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zr2Se
_chemical_formula_sum   'Zr4 Se2'
_cell_volume   131.61
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.06  0.36  0.06  1.0
  Zr  Zr1  2  0.42  0.36  0.42  1.0
  Se  Se2  2  0.29  0.36  0.29  1.0

Zr Zr Zr Zr Se Se
Zr Zr Zr Zr Se Se 0 3 o + o 0 4 o o o 1 4 o o o 2 5 o o o 3 5 o o o 