data_ZrFeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.5
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFeSe2
_chemical_formula_sum   'Zr1 Fe1 Se2'
_cell_volume   72.15
_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  0.63  0.0  0.09  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.29  0.75  0.55  1.0
  Se  Se2  1  0.97  0.75  0.63  1.0

data_ZrFeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   3.5
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFeSe2
_chemical_formula_sum   'Zr1 Fe1 Se2'
_cell_volume   72.15
_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  0.63  0.0  0.09  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.29  0.75  0.55  1.0
  Se  Se3  1  0.97  0.75  0.63  1.0

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