data_Ca2TaAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.98
_cell_angle_alpha   101.13
_cell_angle_beta   101.13
_cell_angle_gamma   32.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaAg
_chemical_formula_sum   'Ca2 Ta1 Ag1'
_cell_volume   97.7
_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  0.88  0.0  0.38  1.0
  Ca  Ca2  1  0.61  0.0  0.48  1.0
  Ta  Ta3  1  0.74  0.0  0.93  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_Ca2TaAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   5.57
_cell_length_c   5.98
_cell_angle_alpha   101.13
_cell_angle_beta   90.0
_cell_angle_gamma   106.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaAg
_chemical_formula_sum   'Ca2 Ta1 Ag1'
_cell_volume   97.7
_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  0.12  0.62  1.0
  Ca  Ca1  1  0.0  0.39  0.52  1.0
  Ta  Ta2  1  0.0  0.26  0.07  1.0
  Ag  Ag3  1  0.0  0.0  0.0  1.0

Ca Ca Ta Ag