data_Ca2LaSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   3.88
_cell_length_c   9.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaSi
_chemical_formula_sum   'Ca2 La1 Si1'
_cell_volume   131.79
_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
  Ca  Ca0  1  0.78  0.94  0.83  1.0
  Ca  Ca1  1  0.0  0.0  0.33  1.0
  La  La2  1  0.78  0.94  0.49  1.0
  Si  Si3  1  0.0  0.0  0.13  1.0

data_Ca2LaSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   3.88
_cell_length_c   9.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaSi
_chemical_formula_sum   'Ca2 La1 Si1'
_cell_volume   131.79
_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
  Ca  Ca0  1  0.0  0.0  0.33  1.0
  Ca  Ca1  1  0.78  0.94  0.83  1.0
  La  La2  1  0.78  0.94  0.49  1.0
  Si  Si3  1  0.0  0.0  0.13  1.0

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