data_LiCu2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.73
_cell_angle_alpha   96.76
_cell_angle_beta   96.76
_cell_angle_gamma   31.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu2Os
_chemical_formula_sum   'Li1 Cu2 Os1'
_cell_volume   51.95
_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
  Cu  Cu0  1  0.75  0.0  0.5  1.0
  Cu  Cu1  1  0.54  0.0  0.19  1.0
  Os  Os3  1  0.14  0.0  0.34  1.0

data_LiCu2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.5
_cell_length_b   4.6
_cell_length_c   4.73
_cell_angle_alpha   96.76
_cell_angle_beta   90.0
_cell_angle_gamma   105.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu2Os
_chemical_formula_sum   'Li1 Cu2 Os1'
_cell_volume   51.95
_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
  Cu  Cu1  1  0.0  0.25  0.5  1.0
  Cu  Cu2  1  0.0  0.46  0.81  1.0
  Os  Os3  1  0.0  0.86  0.66  1.0

Li Cu Cu Os
Li Cu Cu Os 0 3 o o o 1 2 o o o 1 3 + o o 2 3 o o o 