data_BaCuSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.27
_cell_length_b   10.27
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   152.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuSn2
_chemical_formula_sum   'Ba2 Cu2 Sn4'
_cell_volume   233.73
_cell_formula_units_Z   2
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  0.47  0.19  0.57  1.0
  Ba  Ba1  1  0.47  0.81  0.19  1.0
  Cu  Cu2  1  0.47  0.57  0.19  1.0
  Cu  Cu3  1  0.47  0.43  0.57  1.0
  Sn  Sn4  1  0.47  0.14  0.57  1.0
  Sn  Sn5  1  0.47  0.86  0.19  1.0
  Sn  Sn6  1  0.47  0.02  0.19  1.0
  Sn  Sn7  1  0.47  0.98  0.57  1.0

data_BaCuSn2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.75
_cell_length_b   4.93
_cell_length_c   10.27
_cell_angle_alpha   103.9
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaCuSn2
_chemical_formula_sum   'Ba2 Cu2 Sn4'
_cell_volume   233.73
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.19  0.81  0.81  1.0
  Cu  Cu1  2  0.19  0.57  0.57  1.0
  Sn  Sn2  2  0.19  0.02  0.02  1.0
  Sn  Sn3  2  0.19  0.86  0.86  1.0

Ba Ba Cu Cu Sn Sn Sn Sn