data_La2NiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   7.31
_cell_angle_alpha   105.35
_cell_angle_beta   105.35
_cell_angle_gamma   58.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2NiAs
_chemical_formula_sum   'La2 Ni1 As1'
_cell_volume   107.87
_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  0.05  0.0  0.67  1.0
  La  La2  1  0.2  0.0  0.3  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.62  0.0  0.49  1.0

data_La2NiAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.27
_cell_length_c   7.31
_cell_angle_alpha   105.35
_cell_angle_beta   90.0
_cell_angle_gamma   119.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2NiAs
_chemical_formula_sum   'La2 Ni1 As1'
_cell_volume   107.87
_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  0.0  0.8  0.7  1.0
  La  La1  1  0.0  0.95  0.33  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.38  0.51  1.0

La La Ni As
La La Ni As 0 3 - o o 0 2 o o + 1 2 o o o 1 3 o o o 