data_[Pr4Ni1Ir1Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.1533]
_cell_length_b [4.1440]
_cell_length_c [8.1656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2103]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Pr4NiIrBr2]
_chemical_formula_sum '[Pr4 Ni1 Ir1 Br2]'
_cell_volume [231.2146]
_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
[
  Pr  Pr0  2  0.2286  0.5000  0.1930  1.0
  Pr  Pr1  2  0.2653  0.0000  0.8042  1.0
  Ni  Ni2  1  0.0000  0.0000  0.0000  1.0
  Ir  Ir3  1  0.5000  0.5000  0.0000  1.0
  Br  Br4  1  0.0000  0.5000  0.5000  1.0
  Br  Br5  1  0.5000  0.0000  0.5000  1.0
]