data_LaZrB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   6.78
_cell_length_c   6.78
_cell_angle_alpha   29.81
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrB2
_chemical_formula_sum   'La1 Zr1 B2'
_cell_volume   72.42
_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  0.58  0.0  0.46  1.0
  Zr  Zr3  1  0.0  0.0  0.66  1.0
  B  B0  1  0.0  0.0  0.44  1.0
  B  B1  1  0.58  0.0  0.1  1.0

data_LaZrB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   3.49
_cell_length_c   6.78
_cell_angle_alpha   104.9
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrB2
_chemical_formula_sum   'La1 Zr1 B2'
_cell_volume   72.42
_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  0.42  0.46  0.46  1.0
  Zr  Zr1  1  0.0  0.66  0.66  1.0
  B  B2  1  0.0  0.44  0.44  1.0
  B  B3  1  0.42  0.1  0.1  1.0

La Zr B B