data_[Sr2Ca2As4]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.3318]
_cell_length_b [4.2930]
_cell_length_c [4.5937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SrCaAs2]
_chemical_formula_sum '[Sr2 Ca2 As4]'
_cell_volume [219.7605]
_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
[
  Sr  Sr0  2  0.2445  0.0000  0.8797  1
  Ca  Ca1  2  0.0035  0.5000  0.3791  1
  As  As2  2  0.2826  0.5000  0.4184  1
  As  As3  2  0.4694  0.5000  0.8228  1
]