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 [P2_1/c]
_cell_length_a [6.8822]
_cell_length_b [7.4083]
_cell_length_c [6.8831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1528]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaSmPt]
_chemical_formula_sum '[Ca4 Sm4 Pt4]'
_cell_volume [347.3889]
_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  0.4263  0.2325  0.4938  1.0
  Sm  Sm1  4  0.0918  0.6149  0.2844  1.0
  Pt  Pt2  4  0.2777  0.5526  0.6879  1.0
]