data_[K2Ca1Zr1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.9724]
_cell_length_b [3.9588]
_cell_length_c [7.6505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0644]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [K2CaZrS4]
_chemical_formula_sum '[K2 Ca1 Zr1 S4]'
_cell_volume [201.8747]
_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
[
  K  K0  1  0.0000  0.5000  0.5000  1.0
  K  K1  1  0.5000  0.0000  0.5000  1.0
  Ca  Ca2  1  0.5000  0.5000  0.0000  1.0
  Zr  Zr3  1  0.0000  0.0000  0.0000  1.0
  S  S4  2  0.2128  0.5000  0.1965  1.0
  S  S5  2  0.2404  0.0000  0.8009  1.0
]