data_LaZrSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   4.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrSb
_chemical_formula_sum   'La1 Zr1 Sb1'
_cell_volume   87.05
_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  0.5  0.44  0.01  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.0  0.89  0.0  1.0

data_LaZrSb
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.0
_cell_length_b   4.01
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LaZrSb
_chemical_formula_sum   'La1 Zr1 Sb1'
_cell_volume   87.05
_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  0.5  0.5  0.44  1.0
  Zr  Zr1  1  0.0  0.5  0.0  1.0
  Sb  Sb2  1  0.0  0.5  0.89  1.0

La Zr Sb
La Zr Sb 0 1 o o o 0 1 + + o 0 2 o - o 0 2 + o o 1 2 o - o 