data_LaTi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   3.42
_cell_angle_alpha   107.27
_cell_angle_beta   107.27
_cell_angle_gamma   115.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi2As
_chemical_formula_sum   'La1 Ti2 As1'
_cell_volume   82.85
_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  0.04  0.0  0.0  1.0
  Ti  Ti2  1  0.57  0.39  0.43  1.0
  Ti  Ti3  1  0.57  0.61  0.43  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_LaTi2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   5.07
_cell_length_c   5.66
_cell_angle_alpha   116.34
_cell_angle_beta   107.27
_cell_angle_gamma   90.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi2As
_chemical_formula_sum   'La1 Ti2 As1'
_cell_volume   82.85
_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  0.0  0.04  1.0
  Ti  Ti1  1  0.04  0.61  0.19  1.0
  Ti  Ti2  1  0.81  0.39  0.96  1.0
  As  As3  1  0.0  0.0  0.0  1.0

La Ti Ti As
La Ti Ti As 0 3 o o o 1 2 o o o 