data_LiYMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   3.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYMn2
_chemical_formula_sum   'Li1 Y1 Mn2'
_cell_volume   76.83
_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
  Y  Y3  1  0.98  0.0  0.0  1.0
  Mn  Mn1  1  0.49  0.9  0.7  1.0
  Mn  Mn2  1  0.49  0.1  0.7  1.0

data_LiYMn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   103.74
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYMn2
_chemical_formula_sum   'Li1 Y1 Mn2'
_cell_volume   76.83
_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
  Y  Y1  1  -0.0  0.98  0.0  1.0
  Mn  Mn2  1  0.7  0.49  0.1  1.0
  Mn  Mn3  1  0.7  0.49  0.9  1.0

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