data_Li2CaSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   7.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaSb
_chemical_formula_sum   'Li2 Ca1 Sb1'
_cell_volume   99.97
_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  0.53  0.0  0.84  1.0
  Li  Li2  1  0.0  0.0  0.36  1.0
  Ca  Ca0  1  0.0  0.0  0.01  1.0
  Sb  Sb3  1  0.53  0.0  0.99  1.0

data_Li2CaSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   7.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaSb
_chemical_formula_sum   'Li2 Ca1 Sb1'
_cell_volume   99.97
_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  0.36  1.0
  Li  Li1  1  0.53  0.0  0.84  1.0
  Ca  Ca2  1  0.0  0.0  0.01  1.0
  Sb  Sb3  1  0.53  0.0  0.99  1.0

Li Li Ca Sb
Li Li Ca Sb 0 3 o o o 0 2 + o + 1 2 o o o 2 3 - o - 2 3 o o - 