data_[Pr6Sm6In2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sm  1.1700  1.8500  1.2290
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.1578]
_cell_length_b [5.7263]
_cell_length_c [9.9408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9628]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pr3Sm3In]
_chemical_formula_sum '[Pr6 Sm6 In2]'
_cell_volume [464.6338]
_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  2  0.0568  0.2500  0.2326  1.0
  Pr  Pr1  2  0.1815  0.2500  0.9222  1.0
  Pr  Pr2  2  0.2837  0.7500  0.1697  1.0
  Sm  Sm3  2  0.1043  0.7500  0.4702  1.0
  Sm  Sm4  2  0.3886  0.7500  0.8599  1.0
  Sm  Sm5  2  0.4823  0.2500  0.4216  1.0
  In  In6  2  0.3048  0.2500  0.6408  1.0
]