data_Ca3In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.96
_cell_length_b   10.01
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3In
_chemical_formula_sum   'Ca12 In4'
_cell_volume   585.29
_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  0.27  0.51  0.65  1.0
  Ca  Ca1  1  0.21  0.5  0.91  1.0
  Ca  Ca2  1  0.74  0.51  0.62  1.0
  Ca  Ca3  1  0.69  0.5  0.88  1.0
  Ca  Ca4  1  0.54  0.41  0.12  1.0
  Ca  Ca5  1  0.94  0.6  0.85  1.0
  Ca  Ca6  1  0.02  0.6  0.68  1.0
  Ca  Ca7  1  0.41  0.41  0.41  1.0
  Ca  Ca8  1  0.41  0.6  0.41  1.0
  Ca  Ca9  1  0.02  0.41  0.68  1.0
  Ca  Ca10  1  0.94  0.41  0.85  1.0
  Ca  Ca11  1  0.54  0.6  0.12  1.0
  In  In12  1  0.86  0.51  0.65  1.0
  In  In13  1  0.57  0.5  0.38  1.0
  In  In14  1  0.38  0.51  0.14  1.0
  In  In15  1  0.09  0.5  0.88  1.0

data_Ca3In
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   6.53
_cell_length_b   10.01
_cell_length_c   8.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   Ca3In
_chemical_formula_sum   'Ca12 In4'
_cell_volume   585.29
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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  4  0.15  0.09  0.94  1.0
  Ca  Ca1  4  0.41  0.09  0.54  1.0
  Ca  Ca2  2  0.35  0.0  0.27  1.0
  Ca  Ca3  2  0.38  0.0  0.79  1.0
  In  In4  2  0.12  0.0  0.09  1.0
  In  In5  2  0.38  0.0  0.38  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca In In In In