data_Ca2LaIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaIn
_chemical_formula_sum   'Ca2 La1 In1'
_cell_volume   133.74
_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  0.5  0.0  0.67  1.0
  Ca  Ca1  1  0.0  0.5  0.67  1.0
  La  La3  1  0.5  0.5  0.0  1.0
  In  In2  1  0.0  0.0  0.0  1.0

data_Ca2LaIn
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   Ca2LaIn
_chemical_formula_sum   'Ca2 La1 In1'
_cell_volume   133.74
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  0.5  0.67  1.0
  La  La1  1  0.5  0.5  0.0  1.0
  In  In2  1  0.0  0.0  0.0  1.0

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