data_LaMn2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   4.51
_cell_length_c   4.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMn2Cu
_chemical_formula_sum   'La1 Mn2 Cu1'
_cell_volume   73.29
_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
  La  La1  1  0.0  0.26  0.43  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.67  0.0  0.43  1.0
  Cu  Cu0  1  0.67  0.26  0.0  1.0

data_LaMn2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.51
_cell_length_c   4.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMn2Cu
_chemical_formula_sum   'La1 Mn2 Cu1'
_cell_volume   73.29
_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
  La  La0  1  0.0  0.26  0.43  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.67  0.0  0.43  1.0
  Cu  Cu3  1  0.67  0.26  0.0  1.0

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