data_LiCaOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   4.35
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaOs2
_chemical_formula_sum   'Li1 Ca1 Os2'
_cell_volume   65.27
_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  0.0  1.0
  Ca  Ca0  1  0.56  0.17  0.0  1.0
  Os  Os2  1  0.0  0.17  0.41  1.0
  Os  Os3  1  0.56  0.0  0.41  1.0

data_LiCaOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.35
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaOs2
_chemical_formula_sum   'Li1 Ca1 Os2'
_cell_volume   65.27
_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
  Ca  Ca1  1  0.56  0.17  0.0  1.0
  Os  Os2  1  0.0  0.17  0.41  1.0
  Os  Os3  1  0.56  0.0  0.41  1.0

Li Ca Os Os
Li Ca Os Os 0 1 - o o 0 1 o o o 2 3 - o o 2 3 o o o 