data_La2YSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74
_cell_length_b   6.74
_cell_length_c   6.74
_cell_angle_alpha   145.74
_cell_angle_beta   136.98
_cell_angle_gamma   56.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2YSi
_chemical_formula_sum   'La2 Y1 Si1'
_cell_volume   116.86
_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  0.47  0.54  1.0
  La  La1  1  0.99  0.0  0.41  1.0
  Y  Y3  1  0.0  0.0  0.95  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_La2YSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   4.94
_cell_length_c   6.74
_cell_angle_alpha   111.51
_cell_angle_beta   107.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2YSi
_chemical_formula_sum   'La2 Y1 Si1'
_cell_volume   116.86
_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  0.46  0.93  0.93  1.0
  La  La1  1  0.58  0.59  0.58  1.0
  Y  Y2  1  0.05  0.05  0.05  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

La La Y Si
La La Y Si 0 2 o + o 0 2 o o - 0 3 o + + 0 3 o o o 0 1 - o o 1 3 + o o 1 2 + o - 2 3 o o + 