data_Mg6ZnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   86.37
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6ZnB
_chemical_formula_sum   'Mg6 Zn1 B1'
_cell_volume   155.32
_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
  Mg  Mg0  1  0.0  0.93  0.2  1.0
  Mg  Mg1  1  0.0  0.07  0.2  1.0
  Mg  Mg2  1  0.07  0.53  0.51  1.0
  Mg  Mg3  1  0.07  0.47  0.51  1.0
  Mg  Mg4  1  0.07  0.0  0.7  1.0
  Mg  Mg5  1  0.07  0.0  0.08  1.0
  Zn  Zn6  1  0.0  0.0  0.97  1.0
  B  B7  1  0.0  0.0  0.57  1.0

data_Mg6ZnB
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   93.63
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6ZnB
_chemical_formula_sum   'Mg6 Zn1 B1'
_cell_volume   155.32
_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
  Mg  Mg0  1  -0.0  0.93  0.8  1.0
  Mg  Mg1  1  0.0  0.07  0.8  1.0
  Mg  Mg2  1  0.93  0.0  0.3  1.0
  Mg  Mg3  1  0.93  0.0  0.92  1.0
  Mg  Mg4  1  0.93  0.47  0.49  1.0
  Mg  Mg5  1  0.93  0.53  0.49  1.0
  Zn  Zn6  1  0.0  0.0  0.03  1.0
  B  B7  1  0.0  0.0  0.43  1.0

Mg Mg Mg Mg Mg Mg Zn B