data_Mg2BO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BO4
_chemical_formula_sum   'Mg4 B2 O8'
_cell_volume   121.21
_cell_formula_units_Z   2
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  Mg2  1  0.95  0.95  0.91  1.0
  Mg  Mg3  1  0.95  0.91  0.95  1.0
  Mg  Mg4  1  0.91  0.95  0.95  1.0
  Mg  Mg5  1  0.91  0.91  0.91  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.96  0.96  0.96  1.0
  O  O6  1  0.85  0.85  0.85  1.0
  O  O7  1  0.85  0.01  0.01  1.0
  O  O8  1  0.01  0.85  0.01  1.0
  O  O9  1  0.81  0.81  0.97  1.0
  O  O10  1  0.01  0.01  0.85  1.0
  O  O11  1  0.81  0.97  0.81  1.0
  O  O12  1  0.97  0.97  0.97  1.0
  O  O13  1  0.97  0.81  0.81  1.0

data_Mg2BO4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   13.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mg2BO4
_chemical_formula_sum   'Mg12 B6 O24'
_cell_volume   363.64
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.02  0.01  0.07  1.0
  Mg  Mg1  3  0.0  0.0  0.09  1.0
  B  B2  3  0.0  0.0  0.0  1.0
  B  B3  3  0.0  0.0  0.04  1.0
  O  O4  9  0.05  0.95  0.14  1.0
  O  O5  9  0.11  0.05  0.04  1.0
  O  O6  3  0.0  0.0  0.03  1.0
  O  O7  3  0.0  0.0  0.15  1.0

Mg Mg Mg Mg B B O O O O O O O O