data_Zr2CrB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   40.13
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CrB
_chemical_formula_sum   'Zr2 Cr1 B1'
_cell_volume   63.5
_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  0.7  1.0
  Zr  Zr3  1  0.78  0.0  0.61  1.0
  Cr  Cr1  1  0.78  0.0  0.55  1.0
  B  B0  1  0.0  0.0  0.8  1.0

data_Zr2CrB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   3.61
_cell_length_c   5.26
_cell_angle_alpha   110.07
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CrB
_chemical_formula_sum   'Zr2 Cr1 B1'
_cell_volume   63.5
_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  0.0  0.7  0.7  1.0
  Zr  Zr1  1  0.22  0.61  0.61  1.0
  Cr  Cr2  1  0.22  0.55  0.55  1.0
  B  B3  1  0.0  0.8  0.8  1.0

Zr Zr Cr B
Zr Zr Cr B 0 3 o o o 1 2 o o o 