data_ZrFeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.36
_cell_length_c   3.18
_cell_angle_alpha   73.66
_cell_angle_beta   71.96
_cell_angle_gamma   34.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFeSe
_chemical_formula_sum   'Zr1 Fe1 Se1'
_cell_volume   49.49
_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  0.19  0.31  0.37  1.0
  Fe  Fe0  1  0.19  0.31  0.14  1.0
  Se  Se1  1  0.19  0.31  0.27  1.0

data_ZrFeSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.38
_cell_length_b   9.78
_cell_length_c   3.18
_cell_angle_alpha   90.0
_cell_angle_beta   133.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrFeSe
_chemical_formula_sum   'Zr2 Fe2 Se2'
_cell_volume   98.99
_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  0.31  0.0  0.44  1.0
  Fe  Fe1  2  0.31  0.0  0.67  1.0
  Se  Se2  2  0.31  0.0  0.54  1.0

Zr Fe Se