data_[Li2Ca4Mn2]
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
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.9000]
_cell_length_b [3.9277]
_cell_length_c [11.9137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [LiCa2Mn]
_chemical_formula_sum '[Li2 Ca4 Mn2]'
_cell_volume [229.2909]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.1847  1
  Ca  Ca1  2  0.0000  0.0000  0.8970  1
  Ca  Ca2  2  0.5000  0.0000  0.5987  1
  Mn  Mn3  2  0.5000  0.0000  0.3185  1
]