data_Li2YAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   4.01
_cell_angle_alpha   93.1
_cell_angle_beta   93.1
_cell_angle_gamma   38.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2YAs
_chemical_formula_sum   'Li2 Y1 As1'
_cell_volume   93.39
_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  Li1  1  0.95  0.0  0.12  1.0
  Li  Li2  1  0.4  0.0  0.89  1.0
  Y  Y3  1  0.67  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Li2YAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.01
_cell_length_b   4.03
_cell_length_c   6.13
_cell_angle_alpha   109.18
_cell_angle_beta   93.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2YAs
_chemical_formula_sum   'Li2 Y1 As1'
_cell_volume   93.39
_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  0.11  0.0  0.6  1.0
  Li  Li1  1  0.88  0.0  0.05  1.0
  Y  Y2  1  1.0  0.0  0.33  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Li Li Y As
Li Li Y As 0 3 + o o 0 2 o o o 1 2 o o + 2 3 + o o 