data_[Ca4Sm4Pt4]
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
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.3657]
_cell_length_b [8.6128]
_cell_length_c [5.8706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8779]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaSmPt]
_chemical_formula_sum '[Ca4 Sm4 Pt4]'
_cell_volume [365.7311]
_cell_formula_units_Z [4]
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  4  0.2263  0.5000  0.9358  1.0
  Sm  Sm1  4  0.0000  0.2072  0.5000  1.0
  Pt  Pt2  4  0.1838  0.5000  0.4214  1.0
]