data_ZrIn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   135.98
_cell_angle_beta   135.98
_cell_angle_gamma   64.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIn2B
_chemical_formula_sum   'Zr1 In2 B1'
_cell_volume   75.43
_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
  Zr  Zr3  1  0.0  0.03  0.29  1.0
  In  In1  1  0.03  0.0  0.29  1.0
  In  In2  1  0.0  0.0  0.59  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_ZrIn2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   5.41
_cell_angle_alpha   112.01
_cell_angle_beta   112.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIn2B
_chemical_formula_sum   'Zr1 In2 B1'
_cell_volume   75.43
_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
  Zr  Zr0  1  0.27  0.29  0.27  1.0
  In  In1  1  0.29  0.27  0.27  1.0
  In  In2  1  0.59  0.59  0.59  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Zr In In B