data_La2CuSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   3.63
_cell_angle_alpha   95.17
_cell_angle_beta   95.17
_cell_angle_gamma   92.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2CuSi
_chemical_formula_sum   'La2 Cu1 Si1'
_cell_volume   91.96
_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  0.52  0.18  0.8  1.0
  La  La2  1  0.52  0.82  0.8  1.0
  Cu  Cu0  1  0.51  0.0  0.0  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_La2CuSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   92.11
_cell_angle_beta   95.17
_cell_angle_gamma   95.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2CuSi
_chemical_formula_sum   'La2 Cu1 Si1'
_cell_volume   91.96
_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  0.8  0.52  0.18  1.0
  La  La1  1  0.8  0.52  0.82  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.51  0.0  1.0

La La Cu Si
La La Cu Si 0 2 o o + 0 3 + o + 0 3 o o + 1 2 o + + 1 3 + + + 1 3 o + + 2 3 + o o 2 3 o o o 