data_LiCa2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   3.51
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   91.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Os
_chemical_formula_sum   'Li1 Ca2 Os1'
_cell_volume   97.63
_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  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.59  0.76  0.69  1.0
  Ca  Ca1  1  0.63  0.76  0.41  1.0
  Os  Os3  1  0.9  0.0  0.05  1.0

data_LiCa2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   3.51
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   91.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Os
_chemical_formula_sum   'Li1 Ca2 Os1'
_cell_volume   97.63
_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  0.59  0.76  0.69  1.0
  Ca  Ca2  1  0.63  0.76  0.41  1.0
  Os  Os3  1  0.9  0.0  0.05  1.0

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