data_CaZn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   40.38
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZn2B
_chemical_formula_sum   'Ca1 Zn2 B1'
_cell_volume   74.97
_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  0.91  0.0  0.86  1.0
  Zn  Zn2  1  0.0  0.0  0.36  1.0
  Zn  Zn3  1  0.91  0.0  0.82  1.0
  B  B0  1  0.0  0.0  0.61  1.0

data_CaZn2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   3.81
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   110.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZn2B
_chemical_formula_sum   'Ca1 Zn2 B1'
_cell_volume   74.97
_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  0.14  0.91  0.14  1.0
  Zn  Zn1  1  0.18  0.91  0.18  1.0
  Zn  Zn2  1  0.64  0.0  0.64  1.0
  B  B3  1  0.39  0.0  0.39  1.0

Ca Zn Zn B