data_Zr2FeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2FeSe
_chemical_formula_sum   'Zr2 Fe1 Se1'
_cell_volume   70.06
_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  Zr2  1  0.47  0.17  0.64  1.0
  Zr  Zr3  1  0.47  0.83  0.64  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.93  0.0  0.0  1.0

data_Zr2FeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   102.47
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2FeSe
_chemical_formula_sum   'Zr2 Fe1 Se1'
_cell_volume   70.06
_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  0.64  0.47  0.17  1.0
  Zr  Zr1  1  0.64  0.47  0.83  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.93  0.0  1.0

Zr Zr Fe Se