data_Ni2AgSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   3.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2AgSe
_chemical_formula_sum   'Ni2 Ag1 Se1'
_cell_volume   57.09
_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  0.52  0.44  0.5  1.0
  Ni  Ni2  1  0.52  0.56  0.5  1.0
  Ag  Ag0  1  0.05  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Ni2AgSe
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   3.01
_cell_length_b   4.36
_cell_length_c   4.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   Ni2AgSe
_chemical_formula_sum   'Ni2 Ag1 Se1'
_cell_volume   57.1
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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  Ni0  2  0.5  0.44  0.48  1.0
  Ag  Ag1  1  0.0  0.0  0.95  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

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