data_[Li2As2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5276]
_cell_length_b [5.6545]
_cell_length_c [6.7754]
_cell_angle_alpha [112.5307]
_cell_angle_beta [111.2451]
_cell_angle_gamma [90.8848]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiAsSe2]
_chemical_formula_sum '[Li2 As2 Se4]'
_cell_volume [179.3651]
_cell_formula_units_Z [2]
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  0.2650  0.7719  0.5346  1.0
  Li  Li1  1  0.5174  0.5214  0.0308  1.0
  As  As2  1  0.0442  0.0463  0.0235  1.0
  As  As3  1  0.7738  0.1969  0.5016  1.0
  Se  Se4  1  0.2050  0.2527  0.4651  1.0
  Se  Se5  1  0.4687  0.9999  0.9986  1.0
  Se  Se6  1  0.7430  0.7680  0.4900  1.0
  Se  Se7  1  0.9826  0.4430  0.9558  1.0
]