data_[Ca2Te2S4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.5564]
_cell_length_b [4.4597]
_cell_length_c [10.9716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8452]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaTeS2Br]
_chemical_formula_sum '[Ca2 Te2 S4 Br2]'
_cell_volume [366.2740]
_cell_formula_units_Z [2]
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
[
  Ca  Ca0  2  0.2524  0.7500  0.0231  1.0
  Te  Te1  2  0.4612  0.7500  0.6545  1.0
  S  S2  2  0.3910  0.7500  0.3709  1.0
  S  S3  2  0.4588  0.2500  0.1223  1.0
  Br  Br4  2  0.0784  0.2500  0.8674  1.0
]