data_LiCaOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.67
_cell_length_b   7.52
_cell_length_c   2.85
_cell_angle_alpha   82.24
_cell_angle_beta   76.14
_cell_angle_gamma   21.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaOs
_chemical_formula_sum   'Li1 Ca1 Os1'
_cell_volume   57.05
_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  0.7  0.29  0.12  1.0
  Ca  Ca0  1  0.7  0.29  0.36  1.0
  Os  Os2  1  0.7  0.29  0.8  1.0

data_LiCaOs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.4
_cell_length_b   14.64
_cell_length_c   2.85
_cell_angle_alpha   90.0
_cell_angle_beta   126.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiCaOs
_chemical_formula_sum   'Li2 Ca2 Os2'
_cell_volume   114.1
_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  0.38  0.5  0.17  1.0
  Ca  Ca1  2  0.15  0.5  0.94  1.0
  Os  Os2  2  0.21  0.0  0.5  1.0

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