data_[K1Ca2Mn1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [P2/m]
_cell_length_a [6.5708]
_cell_length_b [8.7586]
_cell_length_c [7.0971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0546]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [KCa2MnBr8]
_chemical_formula_sum '[K1 Ca2 Mn1 Br8]'
_cell_volume [407.8617]
_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
[
  K  K0  1  0.0000  0.5000  0.0000  1.0
  Ca  Ca1  2  0.5000  0.2387  0.5000  1.0
  Mn  Mn2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.2261  0.1965  0.1418  1.0
  Br  Br4  2  0.2548  0.0000  0.6612  1.0
  Br  Br5  2  0.2999  0.5000  0.6613  1.0
]