data_LiYAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   132.98
_cell_angle_beta   132.98
_cell_angle_gamma   68.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYAs
_chemical_formula_sum   'Li1 Y1 As1'
_cell_volume   63.76
_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  0.0  0.0  0.62  1.0
  Y  Y2  1  0.0  0.0  0.41  1.0
  As  As0  1  0.0  0.0  0.14  1.0

data_LiYAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   124.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiYAs
_chemical_formula_sum   'Li2 Y2 As2'
_cell_volume   127.52
_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  0.62  1.0
  Y  Y1  2  0.0  0.0  0.41  1.0
  As  As2  2  0.0  0.0  0.14  1.0

Li Y As
Li Y As 0 1 o o o 1 2 o o o 