data_LiMnCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.65
_cell_length_b   3.61
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   92.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMnCu2
_chemical_formula_sum   'Li1 Mn1 Cu2'
_cell_volume   51.33
_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  0.87  0.0  0.69  1.0
  Cu  Cu0  1  0.15  0.8  0.04  1.0
  Cu  Cu1  1  0.24  0.8  0.34  1.0

data_LiMnCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   3.61
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   92.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMnCu2
_chemical_formula_sum   'Li1 Mn1 Cu2'
_cell_volume   51.33
_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
  Mn  Mn1  1  0.87  0.0  0.69  1.0
  Cu  Cu2  1  0.15  0.8  0.04  1.0
  Cu  Cu3  1  0.24  0.8  0.34  1.0

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