data_[Ca4As1S1Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2722]
_cell_length_b [4.2232]
_cell_length_c [7.3969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca4AsSBr2]
_chemical_formula_sum '[Ca4 As1 S1 Br2]'
_cell_volume [214.4932]
_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
[
  Ca  Ca0  2  0.2363  0.5000  0.2112  1
  Ca  Ca1  2  0.2618  0.0000  0.7870  1
  As  As2  1  0.5000  0.5000  0.0000  1
  S  S3  1  0.0000  0.0000  0.0000  1
  Br  Br4  1  0.0000  0.5000  0.5000  1
  Br  Br5  1  0.5000  0.0000  0.5000  1
]