data_[Sm4Th4Re4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Th  1.3000  1.8000  1.0800
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.7372]
_cell_length_b [4.6898]
_cell_length_c [7.4799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.2835]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SmThRe]
_chemical_formula_sum '[Sm4 Th4 Re4]'
_cell_volume [318.6882]
_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
[
  Sm  Sm0  2  0.1648  0.5000  0.5669  1
  Sm  Sm1  2  0.2609  0.0000  0.0252  1
  Th  Th2  2  0.0167  0.0000  0.1312  1
  Th  Th3  2  0.4206  0.0000  0.6634  1
  Re  Re4  2  0.1931  0.5000  0.1945  1
  Re  Re5  2  0.4672  0.5000  0.4790  1
]