data_BaTe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   5.18
_cell_angle_alpha   90.61
_cell_angle_beta   90.61
_cell_angle_gamma   42.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTe2Se
_chemical_formula_sum   'Ba1 Te2 Se1'
_cell_volume   137.67
_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  Ba0  1  0.15  0.0  0.2  1.0
  Te  Te2  1  0.49  0.0  0.61  1.0
  Te  Te3  1  0.73  0.0  0.67  1.0
  Se  Se1  1  0.76  0.0  0.29  1.0

data_BaTe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.55
_cell_length_b   5.18
_cell_length_c   6.27
_cell_angle_alpha   90.61
_cell_angle_beta   111.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTe2Se
_chemical_formula_sum   'Ba1 Te2 Se1'
_cell_volume   137.67
_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  Ba0  1  0.0  0.2  0.15  1.0
  Te  Te1  1  0.0  0.61  0.49  1.0
  Te  Te2  1  0.0  0.67  0.73  1.0
  Se  Se3  1  0.0  0.29  0.76  1.0

Ba Te Te Se
Ba Te Te Se 0 3 - o o 0 1 o o o 1 2 o o o 1 3 o o o 2 3 o o o 