data_MnSiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   2.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSiB
_chemical_formula_sum   'Mn1 Si1 B1'
_cell_volume   30.12
_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
  Mn  Mn1  1  0.73  1.0  0.49  1.0
  Si  Si2  1  0.0  0.99  0.97  1.0
  B  B0  1  0.0  0.0  0.45  1.0

data_MnSiB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.45
_cell_length_b   5.98
_cell_length_c   2.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnSiB
_chemical_formula_sum   'Mn2 Si2 B2'
_cell_volume   60.24
_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
  Mn  Mn0  2  0.23  0.5  0.49  1.0
  Si  Si1  2  0.0  0.0  0.97  1.0
  B  B2  2  0.5  0.5  0.45  1.0

Mn Si B
Mn Si B 0 2 + + o 0 1 + o o 1 2 o + o 1 2 o + + 