data_ZrPSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   139.57
_cell_angle_beta   129.36
_cell_angle_gamma   66.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPSe2
_chemical_formula_sum   'Zr1 P1 Se2'
_cell_volume   76.27
_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  Zr3  1  0.0  0.0  0.48  1.0
  P  P0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.29  0.69  1.0
  Se  Se2  1  0.85  0.0  0.79  1.0

data_ZrPSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   4.59
_cell_length_c   5.37
_cell_angle_alpha   115.32
_cell_angle_beta   110.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPSe2
_chemical_formula_sum   'Zr1 P1 Se2'
_cell_volume   76.27
_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  0.52  0.52  0.52  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.07  0.21  0.07  1.0
  Se  Se3  1  0.31  0.6  0.6  1.0

Zr P Se Se
Zr P Se Se 0 2 o o o 1 3 - o - 