data_MnCoB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.49
_cell_length_b   2.49
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCoB2
_chemical_formula_sum   'Mn1 Co1 B2'
_cell_volume   31.23
_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  Mn3  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.0  0.0  0.52  1.0
  B  B0  1  0.25  0.25  0.26  1.0
  B  B1  1  0.25  0.25  0.77  1.0

data_MnCoB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnCoB2
_chemical_formula_sum   'Mn2 Co2 B4'
_cell_volume   62.46
_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  0.0  0.0  0.0  1.0
  Co  Co1  2  0.0  0.0  0.52  1.0
  B  B2  2  0.25  0.0  0.26  1.0
  B  B3  2  0.25  0.0  0.77  1.0

Mn Co B B
Mn Co B B 0 3 o o - 0 2 o o o 1 2 o o o 1 3 o o o 