data_LiLa2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   6.49
_cell_angle_alpha   149.58
_cell_angle_beta   134.48
_cell_angle_gamma   55.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLa2Mn
_chemical_formula_sum   'Li1 La2 Mn1'
_cell_volume   98.21
_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  0.78  1.0
  La  La0  1  0.0  0.0  0.97  1.0
  La  La1  1  0.0  0.51  0.74  1.0
  Mn  Mn3  1  0.7  0.0  0.98  1.0

data_LiLa2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   5.02
_cell_length_c   6.49
_cell_angle_alpha   112.76
_cell_angle_beta   105.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLa2Mn
_chemical_formula_sum   'Li1 La2 Mn1'
_cell_volume   98.21
_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  0.22  0.22  0.22  1.0
  La  La1  1  0.03  0.03  0.03  1.0
  La  La2  1  0.26  0.77  0.77  1.0
  Mn  Mn3  1  0.72  0.02  0.72  1.0

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