data_ZrSi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   3.77
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSi2Se
_chemical_formula_sum   'Zr1 Si2 Se1'
_cell_volume   73.79
_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  0.97  0.0  0.6  1.0
  Si  Si1  1  0.85  0.89  0.32  1.0
  Si  Si2  1  0.85  0.89  0.89  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_ZrSi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   3.77
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSi2Se
_chemical_formula_sum   'Zr1 Si2 Se1'
_cell_volume   73.79
_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  0.97  0.0  0.6  1.0
  Si  Si1  1  0.85  0.89  0.32  1.0
  Si  Si2  1  0.85  0.89  0.89  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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