data_[Ca2Y1Ag1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  Ag  1.9300  1.6000  1.0867
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.8954]
_cell_length_b [4.0148]
_cell_length_c [6.8989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2YAgS4]
_chemical_formula_sum '[Ca2 Y1 Ag1 S4]'
_cell_volume [179.8886]
_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
[
  Ca  Ca0  1  0.5000  0.0000  0.5000  1.0
  Ca  Ca1  1  0.5000  0.5000  0.0000  1.0
  Y  Y2  1  0.0000  0.5000  0.5000  1.0
  Ag  Ag3  1  0.0000  0.0000  0.0000  1.0
  S  S4  2  0.2450  0.5000  0.2560  1.0
  S  S5  2  0.2458  0.0000  0.7390  1.0
]