data_Li2CrAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.95
_cell_length_c   4.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CrAs
_chemical_formula_sum   'Li2 Cr1 As1'
_cell_volume   53.71
_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  0.52  0.98  0.0  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.52  0.0  0.23  1.0
  As  As0  1  0.0  0.98  0.23  1.0

data_Li2CrAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   3.95
_cell_length_c   4.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CrAs
_chemical_formula_sum   'Li2 Cr1 As1'
_cell_volume   53.71
_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  0.0  0.0  0.0  1.0
  Li  Li1  1  0.52  0.98  0.0  1.0
  Cr  Cr2  1  0.52  0.0  0.23  1.0
  As  As3  1  0.0  0.98  0.23  1.0

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