data_LiMoOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.92
_cell_angle_alpha   94.69
_cell_angle_beta   94.69
_cell_angle_gamma   34.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMoOs2
_chemical_formula_sum   'Li1 Mo1 Os2'
_cell_volume   56.87
_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
  Mo  Mo1  1  0.08  0.0  0.45  1.0
  Os  Os2  1  0.37  0.0  0.14  1.0
  Os  Os3  1  0.8  0.0  0.76  1.0

data_LiMoOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   4.5
_cell_length_c   4.92
_cell_angle_alpha   94.69
_cell_angle_beta   90.0
_cell_angle_gamma   107.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMoOs2
_chemical_formula_sum   'Li1 Mo1 Os2'
_cell_volume   56.87
_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
  Mo  Mo1  1  0.0  0.92  0.55  1.0
  Os  Os2  1  0.0  0.2  0.24  1.0
  Os  Os3  1  0.0  0.63  0.86  1.0

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