data_ZrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   6.73
_cell_angle_alpha   111.67
_cell_angle_beta   111.67
_cell_angle_gamma   29.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSe
_chemical_formula_sum   'Zr3 Se3'
_cell_volume   135.44
_cell_formula_units_Z   3
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  Zr3  1  0.66  0.0  0.11  1.0
  Zr  Zr4  1  0.49  0.0  0.86  1.0
  Zr  Zr5  1  0.41  0.0  0.16  1.0
  Se  Se0  1  0.6  0.0  0.44  1.0
  Se  Se1  1  0.12  0.0  0.57  1.0
  Se  Se2  1  0.74  0.0  0.56  1.0

data_ZrSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   6.61
_cell_length_c   6.73
_cell_angle_alpha   111.67
_cell_angle_beta   90.0
_cell_angle_gamma   104.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSe
_chemical_formula_sum   'Zr3 Se3'
_cell_volume   135.44
_cell_formula_units_Z   3
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  0.34  0.89  1.0
  Zr  Zr1  1  0.0  0.51  0.14  1.0
  Zr  Zr2  1  0.0  0.59  0.84  1.0
  Se  Se3  1  0.0  0.26  0.44  1.0
  Se  Se4  1  0.0  0.4  0.56  1.0
  Se  Se5  1  0.0  0.88  0.43  1.0

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