data_Sr2CaIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97
_cell_length_b   5.5
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaIn
_chemical_formula_sum   'Sr2 Ca1 In1'
_cell_volume   171.85
_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
  Sr  Sr2  1  0.99  0.75  0.87  1.0
  Sr  Sr3  1  0.99  0.75  0.99  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.0  0.0  0.93  1.0

data_Sr2CaIn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   5.5
_cell_length_c   7.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2CaIn
_chemical_formula_sum   'Sr2 Ca1 In1'
_cell_volume   171.85
_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
  Sr  Sr0  1  0.99  0.75  0.87  1.0
  Sr  Sr1  1  0.99  0.75  0.99  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  In  In3  1  0.0  0.0  0.93  1.0

Sr Sr Ca In
Sr Sr Ca In 0 1 o o o 2 3 o o - 