data_[Tm4Be1Se1S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Be  1.5700  1.0500  0.5900
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.8184]
_cell_length_b [3.8157]
_cell_length_c [6.8760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Tm4BeSeS2]
_chemical_formula_sum '[Tm4 Be1 Se1 S2]'
_cell_volume [169.8069]
_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
[
  Tm  Tm0  2  0.2441  0.5000  0.2381  1.0
  Tm  Tm1  2  0.2523  0.0000  0.7676  1.0
  Be  Be2  1  0.0000  0.0000  0.0000  1.0
  Se  Se3  1  0.0000  0.5000  0.5000  1.0
  S  S4  1  0.5000  0.0000  0.5000  1.0
  S  S5  1  0.5000  0.5000  0.0000  1.0
]