data_NiAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22
_cell_length_b   7.22
_cell_length_c   7.22
_cell_angle_alpha   29.18
_cell_angle_beta   29.18
_cell_angle_gamma   29.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAgSe2
_chemical_formula_sum   'Ni1 Ag1 Se2'
_cell_volume   79.04
_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
  Ni  Ni1  1  0.0  0.0  0.06  1.0
  Ag  Ag0  1  0.0  0.0  0.63  1.0
  Se  Se2  1  0.0  0.0  0.07  1.0
  Se  Se3  1  0.0  0.0  0.68  1.0

data_NiAgSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.3
_cell_length_b   3.64
_cell_length_c   7.22
_cell_angle_alpha   90.0
_cell_angle_beta   106.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiAgSe2
_chemical_formula_sum   'Ni2 Ag2 Se4'
_cell_volume   158.09
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ni  Ni0  2  0.0  0.0  0.94  1.0
  Ag  Ag1  2  0.0  0.0  0.37  1.0
  Se  Se2  2  0.0  0.0  0.32  1.0
  Se  Se3  2  0.0  0.0  0.93  1.0

Ni Ag Se Se
Ni Ag Se Se 0 2 o o o 1 3 o o o 