data_LaNb2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   4.88
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   95.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNb2As
_chemical_formula_sum   'La1 Nb2 As1'
_cell_volume   90.71
_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  0.7  0.0  0.41  1.0
  Nb  Nb2  1  0.11  0.44  0.98  1.0
  Nb  Nb3  1  0.3  0.44  0.84  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_LaNb2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   4.84
_cell_length_c   4.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNb2As
_chemical_formula_sum   'La1 Nb2 As1'
_cell_volume   90.71
_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  0.3  0.59  0.0  1.0
  Nb  Nb1  1  0.7  0.16  0.56  1.0
  Nb  Nb2  1  0.89  0.02  0.56  1.0
  As  As3  1  0.0  0.0  0.0  1.0

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