data_Ca3La
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73
_cell_length_b   12.58
_cell_length_c   7.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3La
_chemical_formula_sum   'Ca12 La4'
_cell_volume   651.76
_cell_formula_units_Z   4
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  0.46  0.44  0.73  1.0
  Ca  Ca1  1  0.91  0.15  0.88  1.0
  Ca  Ca2  1  0.82  0.44  0.82  1.0
  Ca  Ca3  1  0.27  0.15  0.97  1.0
  Ca  Ca4  1  0.03  0.0  0.93  1.0
  Ca  Ca5  1  0.06  0.58  0.78  1.0
  Ca  Ca6  1  0.67  0.29  0.92  1.0
  Ca  Ca7  1  0.7  0.29  0.77  1.0
  Ca  Ca8  1  0.7  0.58  0.77  1.0
  Ca  Ca9  1  0.67  0.0  0.92  1.0
  Ca  Ca10  1  0.06  0.29  0.78  1.0
  Ca  Ca11  1  0.03  0.29  0.93  1.0
  La  La12  1  0.42  0.44  0.76  1.0
  La  La13  1  0.94  0.15  0.61  1.0
  La  La14  1  0.79  0.44  0.09  1.0
  La  La15  1  0.3  0.15  0.94  1.0

data_Ca3La
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.73
_cell_length_b   7.7
_cell_length_c   12.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca3La
_chemical_formula_sum   'Ca12 La4'
_cell_volume   651.76
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.04  0.03  0.35  1.0
  Ca  Ca1  2  0.17  0.08  0.5  1.0
  Ca  Ca2  2  0.17  0.08  0.21  1.0
  Ca  Ca3  2  0.2  0.93  0.5  1.0
  Ca  Ca4  2  0.2  0.93  0.79  1.0
  Ca  Ca5  2  0.41  0.12  0.35  1.0
  La  La6  2  0.08  0.76  0.35  1.0
  La  La7  2  0.44  0.09  0.35  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca La La La La