data_Zr2IrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.39
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   98.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2IrSe
_chemical_formula_sum   'Zr2 Ir1 Se1'
_cell_volume   76.09
_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  0.2  0.7  0.85  1.0
  Zr  Zr3  1  0.97  0.7  0.24  1.0
  Ir  Ir0  1  0.5  0.0  0.54  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Zr2IrSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   3.39
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   98.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2IrSe
_chemical_formula_sum   'Zr2 Ir1 Se1'
_cell_volume   76.09
_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  0.2  0.7  0.85  1.0
  Zr  Zr1  1  0.97  0.7  0.24  1.0
  Ir  Ir2  1  0.5  0.0  0.54  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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