data_[Ca1La1Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.1880]
_cell_length_b [4.0284]
_cell_length_c [7.7830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaLaBr4]
_chemical_formula_sum '[Ca1 La1 Br4]'
_cell_volume [224.8710]
_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  1  0.0000  0.0000  0.0000  1.0
  La  La1  1  0.0000  0.5000  0.5000  1.0
  Br  Br2  2  0.2270  0.5000  0.8474  1.0
  Br  Br3  2  0.2441  0.0000  0.3170  1.0
]