data_[Ca1Sm1S2O8]
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
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.1880]
_cell_length_b [5.1880]
_cell_length_c [7.5990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CaSm(SO4)2]
_chemical_formula_sum '[Ca1 Sm1 S2 O8]'
_cell_volume [177.1264]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Sm  Sm1  1  0.0000  0.0000  0.5000  1
  S  S2  2  0.3333  0.6667  0.8070  1
  O  O3  6  0.1764  0.3527  0.7418  1
  O  O4  2  0.3333  0.6667  0.0004  1
]