data_[Pr18Ni48Sn98]
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
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.9343]
_cell_length_b [12.0039]
_cell_length_c [17.1386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr9Ni24Sn49]
_chemical_formula_sum '[Pr18 Ni48 Sn98]'
_cell_volume [3483.8532]
_cell_formula_units_Z [2]
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  8  0.0001  0.2492  0.2495  1
  Pr  Pr1  4  0.2500  0.2500  0.0000  1
  Pr  Pr2  4  0.2500  0.2500  0.5000  1
  Pr  Pr3  2  0.0000  0.0000  0.0000  1
  Ni  Ni4  8  0.0803  0.3216  0.0802  1
  Ni  Ni5  8  0.0807  0.1776  0.5801  1
  Ni  Ni6  8  0.1602  0.3390  0.3391  1
  Ni  Ni7  8  0.1608  0.1608  0.8394  1
  Ni  Ni8  4  0.0806  0.0000  0.2398  1
  Ni  Ni9  4  0.0810  0.5000  0.7407  1
  Ni  Ni10  4  0.2403  0.0000  0.0795  1
  Ni  Ni11  4  0.2405  0.5000  0.5799  1
  Sn  Sn12  8  0.0626  0.2544  0.4369  1
  Sn  Sn13  8  0.0649  0.2553  0.9356  1
  Sn  Sn14  8  0.1218  0.3740  0.6225  1
  Sn  Sn15  8  0.1302  0.1315  0.1300  1
  Sn  Sn16  8  0.1841  0.3720  0.1857  1
  Sn  Sn17  8  0.1858  0.1282  0.6839  1
  Sn  Sn18  8  0.1859  0.1302  0.3157  1
  Sn  Sn19  8  0.1860  0.3692  0.8127  1
  Sn  Sn20  4  0.0003  0.5000  0.1310  1
  Sn  Sn21  4  0.0012  0.0000  0.3703  1
  Sn  Sn22  4  0.0594  0.5000  0.3142  1
  Sn  Sn23  4  0.0634  0.0000  0.8064  1
  Sn  Sn24  4  0.1277  0.5000  0.9977  1
  Sn  Sn25  4  0.1296  0.0000  0.4986  1
  Sn  Sn26  4  0.1831  0.5000  0.4414  1
  Sn  Sn27  4  0.1949  0.0000  0.9362  1
  Sn  Sn28  2  0.0000  0.5000  0.5000  1
]