data_[Li1Sm2Zr1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sm  1.1700  1.8500  1.2290
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.5113]
_cell_length_b [3.8808]
_cell_length_c [6.8262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4011]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [LiSm2ZrS4]
_chemical_formula_sum '[Li1 Sm2 Zr1 S4]'
_cell_volume [162.6987]
_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
[
  Li  Li0  1  0.0000  0.0000  0.0000  1.0
  Sm  Sm1  1  0.5000  0.0000  0.5000  1.0
  Sm  Sm2  1  0.5000  0.5000  0.0000  1.0
  Zr  Zr3  1  0.0000  0.5000  0.5000  1.0
  S  S4  2  0.2283  0.0000  0.7478  1.0
  S  S5  2  0.2294  0.5000  0.2435  1.0
]