data_[Li1Ca2Pa1S4]
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
  Pa  1.5000  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.8402]
_cell_length_b [3.9232]
_cell_length_c [6.9001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7605]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [LiCa2PaS4]
_chemical_formula_sum '[Li1 Ca2 Pa1 S4]'
_cell_volume [175.3293]
_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
  Ca  Ca1  1  0.0000  0.5000  0.5000  1
  Ca  Ca2  1  0.5000  0.0000  0.5000  1
  Pa  Pa3  1  0.5000  0.5000  0.0000  1
  S  S4  2  0.2488  0.0000  0.7559  1
  S  S5  2  0.2506  0.5000  0.2393  1
]