data_Zr2CuB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   7.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CuB
_chemical_formula_sum   'Zr2 Cu1 B1'
_cell_volume   61.95
_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  Zr2  1  0.0  0.0  0.2  1.0
  Zr  Zr3  1  0.43  0.43  0.38  1.0
  Cu  Cu1  1  0.43  0.43  0.1  1.0
  B  B0  1  0.0  0.0  0.13  1.0

data_Zr2CuB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   7.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2CuB
_chemical_formula_sum   'Zr4 Cu2 B2'
_cell_volume   123.91
_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
  Zr  Zr0  2  0.0  0.0  0.2  1.0
  Zr  Zr1  2  0.43  0.0  0.38  1.0
  Cu  Cu2  2  0.43  0.0  0.1  1.0
  B  B3  2  0.0  0.0  0.13  1.0

Zr Zr Cu B
Zr Zr Cu B 0 3 o o o 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 0 2 o o o 0 2 o - o 0 2 - o o 1 3 o o o 1 3 o + o 1 3 + o o 1 2 o o o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 