data_LaMg2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   4.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg2B
_chemical_formula_sum   'La1 Mg2 B1'
_cell_volume   92.69
_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  0.66  0.0  0.0  1.0
  Mg  Mg2  1  0.66  0.96  0.01  1.0
  Mg  Mg3  1  0.66  0.04  0.01  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_LaMg2B
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.09
_cell_length_b   4.02
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   117.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LaMg2B
_chemical_formula_sum   'La1 Mg2 B1'
_cell_volume   92.69
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.66  0.0  0.0  1.0
  Mg  Mg1  1  0.66  0.0  0.04  1.0
  Mg  Mg2  1  0.66  0.0  0.96  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 o 0 1 o - o 0 3 + o o 1 3 + + o 2 3 + o o 