data_[Pr4Ni1H1Cl2]
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
  H  2.2000  0.2500  0.0000
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.7535]
_cell_length_b [3.9319]
_cell_length_c [7.6722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8841]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Pr4NiHCl2]
_chemical_formula_sum '[Pr4 Ni1 H1 Cl2]'
_cell_volume [194.9451]
_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  0.2509  0.5000  0.2088  1
  Pr  Pr1  2  0.2685  0.0000  0.7891  1
  Ni  Ni2  1  0.0000  0.0000  0.0000  1
  H  H3  1  0.5000  0.5000  0.0000  1
  Cl  Cl4  1  0.0000  0.5000  0.5000  1
  Cl  Cl5  1  0.5000  0.0000  0.5000  1
]