data_MgMnB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   25.94
_cell_angle_beta   25.94
_cell_angle_gamma   25.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMnB2
_chemical_formula_sum   'Mg1 Mn1 B2'
_cell_volume   42.75
_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  Mg2  1  0.0  0.0  0.0  1.0
  Mn  Mn3  1  0.0  0.0  0.17  1.0
  B  B0  1  0.0  0.0  0.33  1.0
  B  B1  1  0.0  0.0  0.01  1.0

data_MgMnB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.92
_cell_length_b   2.84
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   105.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgMnB2
_chemical_formula_sum   'Mg2 Mn2 B4'
_cell_volume   85.5
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Mn  Mn1  2  0.0  0.0  0.83  1.0
  B  B2  2  0.0  0.0  0.67  1.0
  B  B3  2  0.0  0.0  0.99  1.0

Mg Mn B B
Mg Mn B B 0 3 o o o 0 1 o o o 1 3 o o o 1 2 o o o 