data_[Li2Mg1Pa1Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mg  1.3100  1.5000  0.8600
  Pa  1.5000  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.8696]
_cell_length_b [3.9894]
_cell_length_c [6.9021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1962]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2MgPaSe4]
_chemical_formula_sum '[Li2 Mg1 Pa1 Se4]'
_cell_volume [178.6379]
_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  0.5000  0.5000  1
  Li  Li1  1  0.5000  0.0000  0.5000  1
  Mg  Mg2  1  0.0000  0.0000  0.0000  1
  Pa  Pa3  1  0.5000  0.5000  0.0000  1
  Se  Se4  2  0.2412  0.5000  0.2428  1
  Se  Se5  2  0.2425  0.0000  0.7412  1
]