data_LaIn2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   120.65
_cell_angle_beta   118.82
_cell_angle_gamma   90.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaIn2Cu
_chemical_formula_sum   'La1 In2 Cu1'
_cell_volume   95.91
_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  La3  1  0.0  0.61  0.0  1.0
  In  In1  1  0.54  0.0  0.04  1.0
  In  In2  1  0.0  0.0  0.47  1.0
  Cu  Cu0  1  0.0  0.0  0.72  1.0

data_LaIn2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.08
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   61.18
_cell_angle_beta   60.33
_cell_angle_gamma   60.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaIn2Cu
_chemical_formula_sum   'La1 In2 Cu1'
_cell_volume   95.91
_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  0.61  -0.0  0.39  1.0
  In  In1  1  0.0  -0.0  0.47  1.0
  In  In2  1  0.0  0.46  0.04  1.0
  Cu  Cu3  1  0.0  -0.0  0.72  1.0

La In In Cu
La In In Cu 0 2 o + o 1 3 o o - 1 2 + o o 2 3 o o o 