data_Ba2CrIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.69
_cell_length_b   10.69
_cell_length_c   10.69
_cell_angle_alpha   21.27
_cell_angle_beta   21.27
_cell_angle_gamma   21.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CrIn
_chemical_formula_sum   'Ba2 Cr1 In1'
_cell_volume   140.71
_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  0.0  0.14  1.0
  Ba  Ba1  1  0.0  0.0  0.19  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  In  In3  1  0.0  0.0  0.66  1.0

data_Ba2CrIn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.83
_cell_length_b   3.94
_cell_length_c   10.69
_cell_angle_alpha   90.0
_cell_angle_beta   102.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2CrIn
_chemical_formula_sum   'Ba4 Cr2 In2'
_cell_volume   281.42
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.81  1.0
  Ba  Ba1  2  0.0  0.0  0.86  1.0
  Cr  Cr2  2  0.0  0.0  0.0  1.0
  In  In3  2  0.0  0.0  0.34  1.0

Ba Ba Cr In
Ba Ba Cr In 0 1 o o o 0 2 o o o 2 3 o o - 3 3 o + - 3 3 + - o 3 3 + o - 