data_LiMo2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   145.23
_cell_angle_beta   130.39
_cell_angle_gamma   62.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMo2Os
_chemical_formula_sum   'Li1 Mo2 Os1'
_cell_volume   58.49
_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  0.54  0.0  0.27  1.0
  Mo  Mo2  1  0.0  0.16  0.13  1.0
  Os  Os3  1  0.0  0.0  0.41  1.0

data_LiMo2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.32
_cell_length_c   5.14
_cell_angle_alpha   114.81
_cell_angle_beta   107.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMo2Os
_chemical_formula_sum   'Li1 Mo2 Os1'
_cell_volume   58.49
_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  0.26  0.73  0.26  1.0
  Mo  Mo2  1  0.87  0.02  0.02  1.0
  Os  Os3  1  0.59  0.59  0.59  1.0

Li Mo Mo Os
Li Mo Mo 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 2 3 o o o 