data_CaIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   6.91
_cell_angle_alpha   144.39
_cell_angle_beta   134.93
_cell_angle_gamma   58.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIn
_chemical_formula_sum   'Ca2 In2'
_cell_volume   135.0
_cell_formula_units_Z   2
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  0.11  0.68  0.84  1.0
  Ca  Ca1  1  0.0  0.97  0.19  1.0
  In  In2  1  0.0  0.32  0.23  1.0
  In  In3  1  0.11  0.32  0.8  1.0

data_CaIn
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.23
_cell_length_b   5.3
_cell_length_c   6.91
_cell_angle_alpha   112.53
_cell_angle_beta   107.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaIn
_chemical_formula_sum   'Ca2 In2'
_cell_volume   135.0
_cell_formula_units_Z   2
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  0.23  0.52  0.58  1.0
  In  In1  2  0.27  0.21  0.27  1.0

Ca Ca In In