data_Li3As2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.88
_cell_length_b   10.88
_cell_length_c   10.88
_cell_angle_alpha   16.08
_cell_angle_beta   16.08
_cell_angle_gamma   16.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3As2
_chemical_formula_sum   'Li3 As2'
_cell_volume   86.09
_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
  Li  Li3  1  0.0  0.0  0.49  1.0
  Li  Li4  1  0.0  0.0  0.71  1.0
  As  As0  1  0.0  0.0  0.81  1.0
  As  As1  1  0.0  0.0  0.39  1.0

data_Li3As2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.27
_cell_length_b   3.04
_cell_length_c   10.88
_cell_angle_alpha   90.0
_cell_angle_beta   99.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li3As2
_chemical_formula_sum   'Li6 As4'
_cell_volume   172.17
_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
  Li  Li1  2  0.0  0.0  0.29  1.0
  Li  Li2  2  0.0  0.0  0.51  1.0
  As  As3  2  0.0  0.0  0.19  1.0
  As  As4  2  0.0  0.0  0.61  1.0

Li Li Li As As
Li Li Li As As 0 3 o o - 1 4 o o o 2 3 o o o 