data_ZrSnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   3.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSnSe2
_chemical_formula_sum   'Zr1 Sn1 Se2'
_cell_volume   87.09
_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  0.0  1.0
  Sn  Sn2  1  0.53  0.0  0.0  1.0
  Se  Se0  1  0.76  0.79  0.73  1.0
  Se  Se1  1  0.76  0.21  0.73  1.0

data_ZrSnSe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.45
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrSnSe2
_chemical_formula_sum   'Zr1 Sn1 Se2'
_cell_volume   87.1
_cell_formula_units_Z   1
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  1  0.0  0.0  0.0  1.0
  Sn  Sn1  1  0.0  0.0  0.53  1.0
  Se  Se2  2  0.73  0.21  0.76  1.0

Zr Sn Se Se
Zr Sn Se Se 0 2 - - - 0 3 - o - 1 2 o - - 1 3 o o - 2 3 o + o 