data_Ca2LaSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.35
_cell_length_b   10.35
_cell_length_c   10.35
_cell_angle_alpha   23.9
_cell_angle_beta   23.9
_cell_angle_gamma   23.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaSi
_chemical_formula_sum   'Ca2 La1 Si1'
_cell_volume   159.85
_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
  Ca  Ca0  1  0.0  0.0  0.25  1.0
  Ca  Ca1  1  0.0  0.0  0.58  1.0
  La  La2  1  0.0  0.0  0.03  1.0
  Si  Si3  1  0.0  0.0  0.51  1.0

data_Ca2LaSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.42
_cell_length_b   4.29
_cell_length_c   10.35
_cell_angle_alpha   90.0
_cell_angle_beta   103.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2LaSi
_chemical_formula_sum   'Ca4 La2 Si2'
_cell_volume   319.7
_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  0.42  1.0
  Ca  Ca1  2  0.0  0.0  0.75  1.0
  La  La2  2  0.0  0.0  0.97  1.0
  Si  Si3  2  0.0  0.0  0.49  1.0

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