data_Ca2LaIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.13
_cell_length_b   11.13
_cell_length_c   11.13
_cell_angle_alpha   18.41
_cell_angle_beta   18.41
_cell_angle_gamma   18.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaIr
_chemical_formula_sum   'Ca2 La1 Ir1'
_cell_volume   120.05
_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  0.46  1.0
  Ca  Ca1  1  0.0  0.0  0.35  1.0
  La  La3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.4  1.0

data_Ca2LaIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.17
_cell_length_b   3.56
_cell_length_c   11.13
_cell_angle_alpha   90.0
_cell_angle_beta   100.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2LaIr
_chemical_formula_sum   'Ca4 La2 Ir2'
_cell_volume   240.1
_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  0.54  1.0
  Ca  Ca1  2  0.0  0.0  0.65  1.0
  La  La2  2  0.0  0.0  0.0  1.0
  Ir  Ir3  2  0.0  0.0  0.6  1.0

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