data_[Sr2Ca1Sc1Se4]
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
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.3180]
_cell_length_b [4.2071]
_cell_length_c [7.3657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1499]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Sr2CaScSe4]
_chemical_formula_sum '[Sr2 Ca1 Sc1 Se4]'
_cell_volume [214.2221]
_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  0.5000  1.0
  Sr  Sr1  1  0.5000  0.0000  0.5000  1.0
  Ca  Ca2  1  0.5000  0.5000  0.0000  1.0
  Sc  Sc3  1  0.0000  0.0000  0.0000  1.0
  Se  Se4  2  0.2312  0.5000  0.2226  1.0
  Se  Se5  2  0.2462  0.0000  0.7722  1.0
]