data_LiMn2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   4.29
_cell_angle_alpha   126.39
_cell_angle_beta   126.39
_cell_angle_gamma   79.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn2Os
_chemical_formula_sum   'Li1 Mn2 Os1'
_cell_volume   49.57
_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
  Mn  Mn1  1  0.94  0.0  0.65  1.0
  Mn  Mn2  1  0.0  0.94  0.65  1.0
  Os  Os3  1  0.0  0.0  0.31  1.0

data_LiMn2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   4.29
_cell_angle_alpha   90.0
_cell_angle_beta   129.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiMn2Os
_chemical_formula_sum   'Li2 Mn4 Os2'
_cell_volume   99.14
_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  0.0  0.0  0.0  1.0
  Mn  Mn1  4  0.31  0.03  0.28  1.0
  Os  Os2  2  0.19  0.5  0.69  1.0

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