data_[Sr1Ca1Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.9156]
_cell_length_b [4.4541]
_cell_length_c [7.7350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8841]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [SrCaBr4]
_chemical_formula_sum '[Sr1 Ca1 Br4]'
_cell_volume [238.2333]
_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
[
  Sr  Sr0  1  0.0000  0.5000  0.5000  1.0
  Ca  Ca1  1  0.0000  0.0000  0.0000  1.0
  Br  Br2  2  0.2235  0.5000  0.8485  1.0
  Br  Br3  2  0.2292  0.0000  0.3227  1.0
]