data_[Bi4Te4Mo4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Te  2.1000  1.4000  1.2933
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.9509]
_cell_length_b [3.4401]
_cell_length_c [5.8764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BiTeMo]
_chemical_formula_sum '[Bi4 Te4 Mo4]'
_cell_volume [300.3821]
_cell_formula_units_Z [4]
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
[
  Bi  Bi0  2  0.3018  0.0000  0.9962  1
  Bi  Bi1  2  0.4242  0.5000  0.5403  1
  Te  Te2  2  0.0804  0.5000  0.9051  1
  Te  Te3  2  0.2062  0.0000  0.4455  1
  Mo  Mo4  2  0.0619  0.5000  0.3870  1
  Mo  Mo5  2  0.4638  0.5000  0.0711  1
]