data_Zn2CrB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   3.63
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2CrB
_chemical_formula_sum   'Zn2 Cr1 B1'
_cell_volume   47.8
_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
  Zn  Zn2  1  0.39  0.81  0.58  1.0
  Zn  Zn3  1  0.39  0.81  0.17  1.0
  Cr  Cr1  1  0.0  0.0  0.38  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Zn2CrB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   3.63
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2CrB
_chemical_formula_sum   'Zn2 Cr1 B1'
_cell_volume   47.8
_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
  Zn  Zn0  1  0.39  0.81  0.17  1.0
  Zn  Zn1  1  0.39  0.81  0.58  1.0
  Cr  Cr2  1  0.0  0.0  0.38  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Zn Zn Cr B
Zn Zn Cr B 0 2 o + o 0 1 o o o 1 3 o + o 1 2 o + o 2 3 o o o 