data_[Li4Ca4Sm4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Sm  1.1700  1.8500  1.2290
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.8464]
_cell_length_b [4.0813]
_cell_length_c [8.5024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiCaSmSe3]
_chemical_formula_sum '[Li4 Ca4 Sm4 Se12]'
_cell_volume [600.0009]
_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
[
  Li  Li0  4  0.0009  0.5000  0.6988  1
  Ca  Ca1  4  0.1289  0.0000  0.0639  1
  Sm  Sm2  4  0.1667  0.0000  0.5960  1
  Se  Se3  4  0.1647  0.5000  0.3459  1
  Se  Se4  4  0.1772  0.5000  0.8383  1
  Se  Se5  2  0.0000  0.0000  0.5000  1
  Se  Se6  2  0.0000  0.5000  0.0000  1
]