data_Sc2CrAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   144.94
_cell_angle_beta   132.01
_cell_angle_gamma   60.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CrAg
_chemical_formula_sum   'Sc2 Cr1 Ag1'
_cell_volume   77.9
_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
  Sc  Sc2  1  0.0  0.31  0.81  1.0
  Sc  Sc3  1  0.0  0.0  0.57  1.0
  Cr  Cr1  1  0.0  0.0  0.25  1.0
  Ag  Ag0  1  0.0  0.31  0.09  1.0

data_Sc2CrAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   4.63
_cell_length_c   5.69
_cell_angle_alpha   114.0
_cell_angle_beta   107.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CrAg
_chemical_formula_sum   'Sc2 Cr1 Ag1'
_cell_volume   77.9
_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
  Sc  Sc0  1  0.0  0.57  0.57  1.0
  Sc  Sc1  1  0.69  0.5  0.5  1.0
  Cr  Cr2  1  0.0  0.25  0.25  1.0
  Ag  Ag3  1  0.69  0.78  0.78  1.0

Sc Sc Cr Ag
Sc Sc Cr Ag 0 1 o o o 0 2 o o o 0 3 o o + 1 2 o o o 1 3 o o + 