data_ZrSnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   3.59
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSnSe2
_chemical_formula_sum   'Zr1 Sn1 Se2'
_cell_volume   89.89
_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  0.5  1.0
  Sn  Sn2  1  0.8  0.8  0.39  1.0
  Se  Se0  1  0.8  0.8  0.58  1.0
  Se  Se1  1  0.0  0.0  0.94  1.0

data_ZrSnSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrSnSe2
_chemical_formula_sum   'Zr2 Sn2 Se4'
_cell_volume   179.79
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.5  1.0
  Sn  Sn1  2  0.3  0.5  0.39  1.0
  Se  Se2  2  0.0  0.0  0.94  1.0
  Se  Se3  2  0.3  0.5  0.58  1.0

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