data_[Na1Ca2Mn1Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.1482]
_cell_length_b [8.0673]
_cell_length_c [6.5233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3230]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NaCa2MnCl8]
_chemical_formula_sum '[Na1 Ca2 Mn1 Cl8]'
_cell_volume [323.4631]
_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
[
  Na  Na0  1  0.0000  0.5000  0.0000  1.0
  Ca  Ca1  2  0.5000  0.2441  0.5000  1.0
  Mn  Mn2  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  4  0.2112  0.2056  0.1485  1.0
  Cl  Cl4  2  0.2594  0.0000  0.6723  1.0
  Cl  Cl5  2  0.2889  0.5000  0.6764  1.0
]