data_[Ca2Sc2Mn4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  Mn  1.5500  1.4000  0.6483
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.6101]
_cell_length_b [3.0978]
_cell_length_c [5.2362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaScMn2]
_chemical_formula_sum '[Ca2 Sc2 Mn4]'
_cell_volume [165.4894]
_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
[
  Ca  Ca0  2  0.2728  0.0000  0.8063  1
  Sc  Sc1  2  0.4724  0.0000  0.4229  1
  Mn  Mn2  2  0.0340  0.0000  0.9904  1
  Mn  Mn3  2  0.2208  0.5000  0.2803  1
]