data_Cr2InB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   3.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2InB
_chemical_formula_sum   'Cr2 In1 B1'
_cell_volume   50.85
_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
  Cr  Cr1  1  0.0  0.79  0.99  1.0
  Cr  Cr2  1  0.79  0.0  0.99  1.0
  In  In3  1  0.79  0.79  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Cr2InB
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   3.99
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   Cr2InB
_chemical_formula_sum   'Cr4 In2 B2'
_cell_volume   101.71
_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, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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
  Cr  Cr0  4  0.0  0.11  0.89  1.0
  In  In1  2  0.0  0.0  0.79  1.0
  B  B2  2  0.0  0.0  0.0  1.0

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