data_LaNb2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.55
_cell_length_b   8.55
_cell_length_c   8.55
_cell_angle_alpha   23.84
_cell_angle_beta   23.84
_cell_angle_gamma   23.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNb2As
_chemical_formula_sum   'La1 Nb2 As1'
_cell_volume   89.64
_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  0.45  1.0
  Nb  Nb2  1  0.0  0.0  0.75  1.0
  Nb  Nb3  1  0.0  0.0  0.15  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_LaNb2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.12
_cell_length_b   3.53
_cell_length_c   8.55
_cell_angle_alpha   90.0
_cell_angle_beta   103.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaNb2As
_chemical_formula_sum   'La2 Nb4 As2'
_cell_volume   179.28
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.55  1.0
  Nb  Nb1  2  0.0  0.0  0.25  1.0
  Nb  Nb2  2  0.0  0.0  0.85  1.0
  As  As3  2  0.0  0.0  0.0  1.0

La Nb Nb As
La Nb Nb As 0 2 o o o 0 1 o o o 1 3 o o + 2 3 o o o 