data_LaMnB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   5.47
_cell_angle_alpha   111.23
_cell_angle_beta   111.23
_cell_angle_gamma   67.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMnB2
_chemical_formula_sum   'La1 Mn1 B2'
_cell_volume   54.77
_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
  La  La2  1  0.71  0.0  0.46  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.69  0.0  0.34  1.0
  B  B1  1  0.73  0.0  0.59  1.0

data_LaMnB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   5.31
_cell_angle_alpha   96.76
_cell_angle_beta   106.33
_cell_angle_gamma   112.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMnB2
_chemical_formula_sum   'La1 Mn1 B2'
_cell_volume   54.77
_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
  La  La0  1  0.24  0.0  0.54  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.14  0.0  0.41  1.0
  B  B3  1  0.34  0.0  0.66  1.0

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