data_[Li6Ca3Mn3Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.9489]
_cell_length_b [6.9489]
_cell_length_c [19.1345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li2CaMnBr6]
_chemical_formula_sum '[Li6 Ca3 Mn3 Br18]'
_cell_volume [800.1717]
_cell_formula_units_Z [3]
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
[
  Li  Li0  3  0.0000  0.0000  0.4872  1
  Li  Li1  3  0.0000  0.0000  0.9884  1
  Ca  Ca2  3  0.0000  0.0000  0.1800  1
  Mn  Mn3  3  0.0000  0.0000  0.6776  1
  Br  Br4  9  0.0110  0.3391  0.7483  1
  Br  Br5  9  0.0176  0.7048  0.5868  1
]