data_CaLaIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83
_cell_length_b   6.83
_cell_length_c   6.83
_cell_angle_alpha   144.93
_cell_angle_beta   129.68
_cell_angle_gamma   62.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaIn2
_chemical_formula_sum   'Ca1 La1 In2'
_cell_volume   139.4
_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  0.75  1.0
  La  La3  1  0.06  0.0  0.83  1.0
  In  In1  1  0.06  0.0  0.0  1.0
  In  In2  1  0.0  0.0  0.91  1.0

data_CaLaIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   5.81
_cell_length_c   6.83
_cell_angle_alpha   115.16
_cell_angle_beta   107.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLaIn2
_chemical_formula_sum   'Ca1 La1 In2'
_cell_volume   139.4
_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  0.75  0.75  1.0
  La  La1  1  0.0  0.83  0.77  1.0
  In  In2  1  0.0  0.0  0.94  1.0
  In  In3  1  0.0  0.91  0.91  1.0

Ca La In In