data_Ca3La
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.98
_cell_length_b   12.98
_cell_length_c   12.98
_cell_angle_alpha   16.94
_cell_angle_beta   16.94
_cell_angle_gamma   16.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3La
_chemical_formula_sum   'Ca3 La1'
_cell_volume   161.94
_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  0.79  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.0  0.0  0.58  1.0
  La  La3  1  0.0  0.0  0.19  1.0

data_Ca3La
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.62
_cell_length_b   3.82
_cell_length_c   12.98
_cell_angle_alpha   90.0
_cell_angle_beta   99.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca3La
_chemical_formula_sum   'Ca6 La2'
_cell_volume   323.88
_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  0.0  1.0
  Ca  Ca1  2  0.0  0.0  0.21  1.0
  Ca  Ca2  2  0.0  0.0  0.42  1.0
  La  La3  2  0.0  0.0  0.81  1.0

Ca Ca Ca La