data_[Sr1Ca1Mn2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.8295]
_cell_length_b [5.4071]
_cell_length_c [5.4407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [SrCaMn2O6]
_chemical_formula_sum '[Sr1 Ca1 Mn2 O6]'
_cell_volume [112.6577]
_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
[
  Sr  Sr0  1  0.0000  0.5000  0.5028  1
  Ca  Ca1  1  0.0000  0.0000  0.0235  1
  Mn  Mn2  1  0.5000  0.0000  0.5120  1
  Mn  Mn3  1  0.5000  0.5000  0.0058  1
  O  O4  2  0.5000  0.2446  0.2407  1
  O  O5  2  0.5000  0.2483  0.7479  1
  O  O6  1  0.0000  0.0000  0.4815  1
  O  O7  1  0.0000  0.5000  0.9974  1
]