data_Li2CaOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   6.29
_cell_angle_alpha   93.77
_cell_angle_beta   93.77
_cell_angle_gamma   33.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaOs
_chemical_formula_sum   'Li2 Ca1 Os1'
_cell_volume   76.78
_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  0.56  0.0  0.79  1.0
  Li  Li2  1  0.9  0.0  0.6  1.0
  Ca  Ca0  1  0.74  0.0  0.85  1.0
  Os  Os3  1  0.32  0.0  0.43  1.0

data_Li2CaOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   4.72
_cell_length_c   6.29
_cell_angle_alpha   93.77
_cell_angle_beta   90.0
_cell_angle_gamma   106.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaOs
_chemical_formula_sum   'Li2 Ca1 Os1'
_cell_volume   76.78
_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  0.1  0.4  1.0
  Li  Li1  1  0.0  0.44  0.21  1.0
  Ca  Ca2  1  0.0  0.26  0.15  1.0
  Os  Os3  1  0.0  0.68  0.57  1.0

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