data_LiMnCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   129.77
_cell_angle_beta   129.77
_cell_angle_gamma   73.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMnCu2
_chemical_formula_sum   'Li1 Mn1 Cu2'
_cell_volume   50.95
_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  0.0  1.0
  Mn  Mn3  1  0.0  0.0  0.56  1.0
  Cu  Cu0  1  0.89  0.0  0.78  1.0
  Cu  Cu1  1  0.0  0.89  0.78  1.0

data_LiMnCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   4.45
_cell_angle_alpha   90.0
_cell_angle_beta   126.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiMnCu2
_chemical_formula_sum   'Li2 Mn2 Cu4'
_cell_volume   101.9
_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  2  0.44  0.0  0.44  1.0
  Cu  Cu2  4  0.16  0.05  0.11  1.0

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