data_Sc2AgAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   3.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AgAs
_chemical_formula_sum   'Sc2 Ag1 As1'
_cell_volume   78.25
_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  0.64  0.34  0.8  1.0
  Sc  Sc3  1  0.64  0.66  0.8  1.0
  Ag  Ag0  1  0.27  0.0  0.0  1.0
  As  As1  1  0.0  0.0  0.0  1.0

data_Sc2AgAs
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.6
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sc2AgAs
_chemical_formula_sum   'Sc2 Ag1 As1'
_cell_volume   78.26
_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
  Sc  Sc0  2  0.8  0.34  0.64  1.0
  Ag  Ag1  1  0.0  0.0  0.27  1.0
  As  As2  1  0.0  0.0  0.0  1.0

Sc Sc Ag As
Sc Sc Ag As 0 1 o o o 2 3 o o o 