data_LiMnAlO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.78
_cell_length_c   5.8
_cell_angle_alpha   90.86
_cell_angle_beta   119.27
_cell_angle_gamma   119.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMnAlO3
_chemical_formula_sum   'Li2 Mn2 Al2 O6'
_cell_volume   138.55
_cell_formula_units_Z   2
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  0.23  0.32  0.91  1.0
  Li  Li1  1  0.86  0.01  0.85  1.0
  Mn  Mn2  1  0.01  0.76  0.19  1.0
  Mn  Mn3  1  0.08  0.57  0.57  1.0
  Al  Al4  1  0.81  0.39  0.2  1.0
  Al  Al5  1  0.28  0.95  0.56  1.0
  O  O6  1  0.34  0.72  0.08  1.0
  O  O7  1  0.76  0.62  0.69  1.0
  O  O8  1  0.07  0.78  0.18  1.0
  O  O9  1  0.03  0.55  0.58  1.0
  O  O10  1  0.78  0.89  0.05  1.0
  O  O11  1  0.31  0.44  0.72  1.0

data_LiMnAlO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.77
_cell_length_b   5.78
_cell_length_c   5.8
_cell_angle_alpha   90.86
_cell_angle_beta   119.27
_cell_angle_gamma   119.45
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LiMnAlO3
_chemical_formula_sum   'Li2 Mn2 Al2 O6'
_cell_volume   138.55
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.18  0.16  0.53  1.0
  Mn  Mn1  2  0.03  0.4  0.19  1.0
  Al  Al2  2  0.24  0.78  0.18  1.0
  O  O3  2  0.02  0.62  0.8  1.0
  O  O4  2  0.27  0.28  0.34  1.0
  O  O5  2  0.29  0.55  0.69  1.0

Li Li Mn Mn Al Al O O O O O O
Li Li Mn Mn Al Al O O O O O O 0 11 o o o 0 6 o o + 1 10 o - + 1 7 o - o 2 8 o o o 2 4 - o o 2 5 o o o 2 6 o o o 2 7 - o - 2 10 - o o 3 9 o o o 3 4 - o o 3 5 o o o 3 6 o o + 3 7 - o o 3 11 o o o 4 8 + o o 4 9 + o o 5 8 o o o 5 9 o o o 6 9 o o - 6 8 o o o 6 11 o o - 6 10 o o o 7 11 o o o 7 10 o o + 7 9 + o o 7 8 + o + 