data_BaCr2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   6.45
_cell_angle_alpha   107.27
_cell_angle_beta   107.27
_cell_angle_gamma   40.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr2Sn
_chemical_formula_sum   'Ba1 Cr2 Sn1'
_cell_volume   100.92
_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  0.71  0.0  0.06  1.0
  Cr  Cr1  1  0.85  0.0  0.62  1.0
  Cr  Cr2  1  0.58  0.0  0.51  1.0
  Sn  Sn3  1  0.0  0.0  0.0  1.0

data_BaCr2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   5.05
_cell_length_c   6.45
_cell_angle_alpha   107.27
_cell_angle_beta   90.0
_cell_angle_gamma   110.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr2Sn
_chemical_formula_sum   'Ba1 Cr2 Sn1'
_cell_volume   100.92
_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  0.0  0.29  0.94  1.0
  Cr  Cr1  1  0.0  0.15  0.38  1.0
  Cr  Cr2  1  0.0  0.42  0.49  1.0
  Sn  Sn3  1  0.0  0.0  0.0  1.0

Ba Cr Cr Sn
Ba Cr Cr Sn 0 3 + o o 1 2 o o o 