data_[Ca1Cr2Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cr  1.6600  1.4000  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.3660]
_cell_length_b [5.7992]
_cell_length_c [4.7202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaCr2Br]
_chemical_formula_sum '[Ca1 Cr2 Br1]'
_cell_volume [92.1297]
_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  0.5000  0.5000  0.5000  1
  Cr  Cr1  2  0.1686  0.0000  0.3511  1
  Br  Br2  1  0.0000  0.5000  0.0000  1
]