data_LiMn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.62
_cell_length_b   7.62
_cell_length_c   7.62
_cell_angle_alpha   23.31
_cell_angle_beta   23.31
_cell_angle_gamma   23.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMn2Se
_chemical_formula_sum   'Li1 Mn2 Se1'
_cell_volume   60.76
_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  0.7  1.0
  Mn  Mn1  1  0.0  0.0  0.79  1.0
  Mn  Mn2  1  0.0  0.0  0.74  1.0
  Se  Se3  1  0.0  0.0  0.33  1.0

data_LiMn2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.33
_cell_length_b   3.08
_cell_length_c   7.62
_cell_angle_alpha   90.0
_cell_angle_beta   103.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiMn2Se
_chemical_formula_sum   'Li2 Mn4 Se2'
_cell_volume   121.52
_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  0.3  1.0
  Mn  Mn1  2  -0.0  0.0  0.26  1.0
  Mn  Mn2  2  -0.0  0.0  0.21  1.0
  Se  Se3  2  -0.0  0.0  0.67  1.0

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