data_Mg6GaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   80.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6GaB
_chemical_formula_sum   'Mg6 Ga1 B1'
_cell_volume   155.8
_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
  Mg  Mg0  1  0.0  0.83  0.71  1.0
  Mg  Mg1  1  0.0  0.17  0.71  1.0
  Mg  Mg2  1  0.0  0.0  0.16  1.0
  Mg  Mg3  1  0.02  0.56  0.05  1.0
  Mg  Mg4  1  0.02  0.44  0.05  1.0
  Mg  Mg5  1  0.02  0.0  0.33  1.0
  Ga  Ga6  1  0.02  0.0  0.18  1.0
  B  B7  1  0.0  0.0  0.16  1.0

data_Mg6GaB
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   100.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6GaB
_chemical_formula_sum   'Mg6 Ga1 B1'
_cell_volume   155.8
_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
  Mg  Mg0  1  -0.0  0.83  0.29  1.0
  Mg  Mg1  1  0.0  0.0  0.84  1.0
  Mg  Mg2  1  0.0  0.17  0.29  1.0
  Mg  Mg3  1  0.98  0.0  0.67  1.0
  Mg  Mg4  1  0.98  0.44  0.95  1.0
  Mg  Mg5  1  0.98  0.56  0.95  1.0
  Ga  Ga6  1  0.98  0.0  0.82  1.0
  B  B7  1  0.0  0.0  0.84  1.0
