data_CaV2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   2.85
_cell_angle_alpha   101.16
_cell_angle_beta   101.16
_cell_angle_gamma   123.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaV2Ag
_chemical_formula_sum   'Ca1 V2 Ag1'
_cell_volume   74.39
_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  0.0  0.0  0.0  1.0
  V  V2  1  0.81  0.57  0.3  1.0
  V  V3  1  0.81  0.43  0.3  1.0
  Ag  Ag0  1  0.78  0.0  0.0  1.0

data_CaV2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   5.12
_cell_length_c   5.85
_cell_angle_alpha   114.18
_cell_angle_beta   101.16
_cell_angle_gamma   96.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaV2Ag
_chemical_formula_sum   'Ca1 V2 Ag1'
_cell_volume   74.39
_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  0.0  0.0  1.0
  V  V1  1  0.73  0.43  0.24  1.0
  V  V2  1  0.87  0.57  0.38  1.0
  Ag  Ag3  1  0.0  0.0  0.78  1.0

Ca V V Ag
Ca V V Ag 0 3 - o o 1 2 o o o 