data_[Ca4Mn4S4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.4474]
_cell_length_b [6.4668]
_cell_length_c [7.1055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [CaMnSO]
_chemical_formula_sum '[Ca4 Mn4 S4 O4]'
_cell_volume [296.2537]
_cell_formula_units_Z [4]
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  4  0.2234  0.5849  0.2500  1
  Mn  Mn1  4  0.3145  0.1166  0.2500  1
  S  S2  4  0.0847  0.2500  0.0000  1
  O  O3  4  0.4647  0.6526  0.7500  1
]