data_LaMg2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   6.21
_cell_angle_alpha   151.31
_cell_angle_beta   132.72
_cell_angle_gamma   56.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg2B
_chemical_formula_sum   'La1 Mg2 B1'
_cell_volume   84.07
_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  La1  1  0.0  0.0  0.48  1.0
  Mg  Mg2  1  0.0  0.49  0.38  1.0
  Mg  Mg3  1  0.54  0.0  0.1  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_LaMg2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.98
_cell_length_c   6.21
_cell_angle_alpha   113.64
_cell_angle_beta   104.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg2B
_chemical_formula_sum   'La1 Mg2 B1'
_cell_volume   84.07
_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  0.0  0.48  0.48  1.0
  Mg  Mg1  1  0.0  0.1  0.56  1.0
  Mg  Mg2  1  0.51  0.88  0.88  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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