data_Ba2AgSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   4.11
_cell_angle_alpha   91.45
_cell_angle_beta   91.45
_cell_angle_gamma   90.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AgSe
_chemical_formula_sum   'Ba2 Ag1 Se1'
_cell_volume   132.8
_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
  Ba  Ba1  1  0.93  0.98  0.05  1.0
  Ba  Ba2  1  0.93  0.02  0.05  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Ba2AgSe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.11
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   91.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2AgSe
_chemical_formula_sum   'Ba2 Ag1 Se1'
_cell_volume   132.85
_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
  Ba  Ba0  2  0.05  0.02  0.93  1.0
  Ag  Ag1  1  -0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
