data_TaMnB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.67
_cell_length_b   2.67
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMnB2
_chemical_formula_sum   'Ta1 Mn1 B2'
_cell_volume   41.58
_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
  Ta  Ta3  1  0.34  0.34  0.63  1.0
  Mn  Mn2  1  0.0  0.0  0.44  1.0
  B  B0  1  0.0  0.0  0.44  1.0
  B  B1  1  0.34  0.34  0.24  1.0

data_TaMnB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.78
_cell_length_b   3.78
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaMnB2
_chemical_formula_sum   'Ta2 Mn2 B4'
_cell_volume   83.16
_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
  Ta  Ta0  2  0.34  0.0  0.63  1.0
  Mn  Mn1  2  0.0  0.0  0.44  1.0
  B  B2  2  0.0  0.0  0.44  1.0
  B  B3  2  0.34  0.0  0.24  1.0

Ta Mn B B 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o o 2 3 o o o 