CrNiP - 1st test for the new folder structure

data/CrNiP/CrNiP.cif

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+
+#(C) 2019 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure, and the U.S. Secretary of
+#Commerce on behalf of the United States.  All rights reserved.
+data_600596-ICSD
+_database_code_ICSD 600596
+_audit_creation_date 2009-08-01
+_chemical_name_systematic 'Chromium nickel phosphide (1/1/1)'
+_chemical_formula_structural 'Cr Ni P'
+_chemical_formula_sum 'Cr1 Ni1 P1'
+_chemical_name_structure_type ZrNiAl-Fe2P
+_exptl_crystal_density_diffrn 6.8
+_publ_section_title 'Cr(W)-Ni-P ternary systems'
+_publ_section_comment 'Cell and Type only determined'
+loop_
+_citation_id
+_citation_journal_full
+_citation_year
+_citation_journal_volume
+_citation_page_first
+_citation_page_last
+_citation_journal_id_ASTM
+primary 'Inorganic Materials' 1984 20 360 365 INOMAF
+loop_
+_publ_author_name
+'Orishchin, S.V.'
+'Kuz'ma, Yu.B. (Kuzma, Yu.B.)'
+_cell_length_a 5.840(4)
+_cell_length_b 5.840(4)
+_cell_length_c 3.514(5)
+_cell_angle_alpha 90.
+_cell_angle_beta 90.
+_cell_angle_gamma 120.
+_cell_volume 103.79
+_cell_formula_units_Z 3
+_symmetry_space_group_name_H-M 'P -6 2 m'
+_symmetry_Int_Tables_number 189
+loop_
+_symmetry_equiv_pos_site_id
+_symmetry_equiv_pos_as_xyz
+1 '-x, -x+y, -z'
+2 'x-y, -y, -z'
+3 'y, x, -z'
+4 '-x, -x+y, z'
+5 'x-y, -y, z'
+6 'y, x, z'
+7 '-x+y, -x, -z'
+8 '-y, x-y, -z'
+9 'x, y, -z'
+10 '-x+y, -x, z'
+11 '-y, x-y, z'
+12 'x, y, z'
+loop_
+_atom_type_symbol
+_atom_type_oxidation_number
+Ni0+ 0
+Cr0+ 0
+P0+ 0
+loop_
+_atom_site_label
+_atom_site_type_symbol
+_atom_site_symmetry_multiplicity
+_atom_site_Wyckoff_symbol
+_atom_site_fract_x
+_atom_site_fract_y
+_atom_site_fract_z
+_atom_site_B_iso_or_equiv
+_atom_site_occupancy
+_atom_site_attached_hydrogens
+Ni1 Ni0+ 3 f 0.25 0 0 . 1. 0
+Cr1 Cr0+ 3 g 0.592 0 0.5 . 1. 0
+P1 P0+ 2 c 0.3333 0.6667 0 . 1. 0
+P2 P0+ 1 b 0 0 0.5 . 1. 0
+#End of TTdata_600596-ICSD