data_LiAs2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   141.76
_cell_angle_beta   141.76
_cell_angle_gamma   55.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAs2Se
_chemical_formula_sum   'Li1 As2 Se1'
_cell_volume   76.94
_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  Li2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.92  0.6  1.0
  As  As1  1  0.92  0.0  0.6  1.0
  Se  Se3  1  0.0  0.0  0.2  1.0

data_LiAs2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   117.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiAs2Se
_chemical_formula_sum   'Li2 As4 Se2'
_cell_volume   153.87
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  As  As1  4  0.46  0.54  0.32  1.0
  Se  Se2  2  0.0  0.0  0.8  1.0

Li As As Se
Li As As Se 0 3 o o o 1 2 - + o 