data_MnAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   5.06
_cell_length_c   4.45
_cell_angle_alpha   90.0
_cell_angle_beta   100.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAgSe2
_chemical_formula_sum   'Mn1 Ag1 Se2'
_cell_volume   83.1
_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
  Mn  Mn1  1  0.66  0.0  1.0  1.0
  Ag  Ag0  1  0.41  0.53  0.32  1.0
  Se  Se2  1  0.29  0.53  0.4  1.0
  Se  Se3  1  0.78  0.0  0.84  1.0

data_MnAgSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   4.45
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAgSe2
_chemical_formula_sum   'Mn1 Ag1 Se2'
_cell_volume   83.1
_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
  Mn  Mn0  1  0.34  0.0  0.0  1.0
  Ag  Ag1  1  0.59  0.68  0.47  1.0
  Se  Se2  1  0.22  0.16  0.0  1.0
  Se  Se3  1  0.71  0.6  0.47  1.0

Mn Ag Se Se
Mn Ag Se Se 0 3 o o o 1 2 o o o 