data_Ca2ZnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   147.11
_cell_angle_beta   131.83
_cell_angle_gamma   59.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZnB
_chemical_formula_sum   'Ca2 Zn1 B1'
_cell_volume   81.91
_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
  Ca  Ca1  1  0.0  0.4  0.58  1.0
  Ca  Ca2  1  0.0  0.0  0.64  1.0
  Zn  Zn3  1  0.0  0.4  0.77  1.0
  B  B0  1  0.0  0.0  0.34  1.0

data_Ca2ZnB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   4.81
_cell_length_c   5.89
_cell_angle_alpha   114.09
_cell_angle_beta   106.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZnB
_chemical_formula_sum   'Ca2 Zn1 B1'
_cell_volume   81.91
_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
  Ca  Ca0  1  0.0  0.64  0.64  1.0
  Ca  Ca1  1  0.6  0.18  0.18  1.0
  Zn  Zn2  1  0.6  0.37  0.37  1.0
  B  B3  1  0.0  0.34  0.34  1.0

Ca Ca Zn B