data_LiCa2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   3.82
_cell_angle_alpha   91.4
_cell_angle_beta   91.4
_cell_angle_gamma   91.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCa2Ag
_chemical_formula_sum   'Li1 Ca2 Ag1'
_cell_volume   108.46
_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
  Li  Li3  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.79  0.91  0.91  1.0
  Ca  Ca2  1  0.79  0.09  0.91  1.0
  Ag  Ag0  1  0.72  0.0  0.0  1.0

data_LiCa2Ag
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.82
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   91.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiCa2Ag
_chemical_formula_sum   'Li1 Ca2 Ag1'
_cell_volume   108.54
_cell_formula_units_Z   1
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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  2  0.91  0.09  0.79  1.0
  Ag  Ag2  1  0.0  0.0  0.72  1.0

Li Ca Ca Ag
Li Ca Ca Ag 0 1 - - - 0 2 - o - 1 3 o + + 2 3 o o + 