data_CaLa2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.6
_cell_length_b   10.6
_cell_length_c   10.6
_cell_angle_alpha   22.59
_cell_angle_beta   22.59
_cell_angle_gamma   22.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Si
_chemical_formula_sum   'Ca1 La2 Si1'
_cell_volume   153.97
_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  0.48  1.0
  La  La1  1  0.0  0.0  0.38  1.0
  La  La2  1  0.0  0.0  0.59  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_CaLa2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.19
_cell_length_b   4.15
_cell_length_c   10.6
_cell_angle_alpha   90.0
_cell_angle_beta   103.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaLa2Si
_chemical_formula_sum   'Ca2 La4 Si2'
_cell_volume   307.94
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.52  1.0
  La  La1  2  0.0  0.0  0.41  1.0
  La  La2  2  0.0  0.0  0.62  1.0
  Si  Si3  2  0.0  0.0  0.0  1.0

Ca La La Si