data_Te2MoSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   4.43
_cell_angle_alpha   106.53
_cell_angle_beta   106.53
_cell_angle_gamma   109.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2MoSe
_chemical_formula_sum   'Te2 Mo1 Se1'
_cell_volume   99.53
_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
  Te  Te2  1  0.41  0.14  0.93  1.0
  Te  Te3  1  0.41  0.86  0.93  1.0
  Mo  Mo0  1  0.02  0.0  0.0  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Te2MoSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.43
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   109.64
_cell_angle_beta   106.53
_cell_angle_gamma   106.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2MoSe
_chemical_formula_sum   'Te2 Mo1 Se1'
_cell_volume   99.53
_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
  Te  Te0  1  0.93  0.41  0.14  1.0
  Te  Te1  1  0.93  0.41  0.86  1.0
  Mo  Mo2  1  0.0  0.02  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Te Te Mo Se