data_BaIn2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02
_cell_length_b   4.55
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   106.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIn2Cu
_chemical_formula_sum   'Ba1 In2 Cu1'
_cell_volume   117.63
_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
  Ba  Ba0  1  0.85  0.27  0.49  1.0
  In  In2  1  0.82  0.27  0.44  1.0
  In  In3  1  0.76  0.0  0.96  1.0
  Cu  Cu1  1  0.84  0.0  0.22  1.0

data_BaIn2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.02
_cell_length_b   4.55
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   106.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaIn2Cu
_chemical_formula_sum   'Ba1 In2 Cu1'
_cell_volume   117.63
_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
  Ba  Ba0  1  0.85  0.27  0.49  1.0
  In  In1  1  0.76  0.0  0.96  1.0
  In  In2  1  0.82  0.27  0.44  1.0
  Cu  Cu3  1  0.84  0.0  0.22  1.0

Ba In In Cu
Ba In In Cu 0 1 o o o 1 3 o o o 2 3 o o + 