data_Ca2InAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   5.47
_cell_angle_alpha   108.42
_cell_angle_beta   108.42
_cell_angle_gamma   34.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2InAg
_chemical_formula_sum   'Ca2 In1 Ag1'
_cell_volume   111.92
_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  Ca1  1  0.77  0.0  0.87  1.0
  Ca  Ca2  1  0.52  0.0  0.54  1.0
  In  In3  1  0.34  0.0  0.49  1.0
  Ag  Ag0  1  0.28  0.0  0.01  1.0

data_Ca2InAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   5.47
_cell_length_c   6.17
_cell_angle_alpha   108.42
_cell_angle_beta   107.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2InAg
_chemical_formula_sum   'Ca2 In1 Ag1'
_cell_volume   111.92
_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  0.54  0.52  1.0
  Ca  Ca1  1  0.0  0.87  0.77  1.0
  In  In2  1  0.0  0.49  0.34  1.0
  Ag  Ag3  1  0.0  0.01  0.28  1.0

Ca Ca In Ag
Ca Ca In Ag 0 1 o o o 0 3 + o + 1 2 o o o 1 3 o o o 2 3 o o + 2 3 o o o 