data_[Ca6Sm3P9Pt36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sm  1.1700  1.8500  1.2290
  P  2.1900  1.0000  0.5500
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.3636]
_cell_length_b [8.3636]
_cell_length_c [17.5662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2Sm(PPt4)3]
_chemical_formula_sum '[Ca6 Sm3 P9 Pt36]'
_cell_volume [1064.1404]
_cell_formula_units_Z [3]
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
[
  Ca  Ca0  6  0.0000  0.0000  0.4068  1
  Sm  Sm1  3  0.0000  0.0000  0.0000  1
  P  P2  9  0.0000  0.5000  0.5000  1
  Pt  Pt3  18  0.0347  0.5174  0.3697  1
  Pt  Pt4  18  0.0407  0.5203  0.8595  1
]