data_[Ca6Mg6P6Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2562]
_cell_length_b [4.2562]
_cell_length_c [41.7564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaMgPBr]
_chemical_formula_sum '[Ca6 Mg6 P6 Br6]'
_cell_volume [655.0896]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.0837  1.0
  Mg  Mg1  6  0.0000  0.0000  0.3109  1.0
  P  P2  6  0.0000  0.0000  0.3746  1.0
  Br  Br3  6  0.0000  0.0000  0.2121  1.0
]